Tinh Nang Luong Electron1

1
MC LC
Trang
Trang ph ba
Li cam oan
Li cm n
Mc lc........................................................................................................ 1
M U..................................................................................................... 3
CHNG 1
C S L THUYT
1.1. H mt electron, mt ht nhn (nguyn t hidro)...................................... 5
1.1.1. M hnh h............................................................................................... 5
1.1.2. Phng trnh Schrodinger v s lc v cch gii.................................... 5
1.1.3. Mt s kt qu thu c........................................................................... 6
1.1.3.1. Nng lng ca h.............................................................................. 6
1.1.3.2. Hm bn knh ..................................................................................... 6
1.1.3.3. Hm cu
l,m
Y ( , ) .............................................................................. 7
1.2. Nguyn t nhiu electron: ........................................................................... 8
1.2.1. M hnh h............................................................................................... 8
1.2.2. Phng trnh Schrodinger v s lc v cch gii.................................... 9
1.2.3. Mt s kt qu thu c........................................................................... 9
1.2.3.1. S gn ng Slater.............................................................................. 10
1.2.3.2. Hm sng ........................................................................................... 11
1.3. Cu hnh electron......................................................................................... 11
1.3.1. Khi nim................................................................................................ 11
1.3.2. Nhng c s vit cu hnh electron..................................................... 11
1.3.2.1. Nguyn l vng bn hay nguyn l nng lng cc tiu..................... 11
1.3.2.2. Quy tc Klechkovxki .......................................................................... 12
1.3.2.3. Nguyn l Pauli................................................................................... 12
1.3.2.4. Qui tc Hund ...................................................................................... 13
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2
1.4. Cu hnh eletron v qui tc gn ng Slater.............................................. 13
1.5. Nng lng ion ha v qui tc gn ng Slater ......................................... 14
Chng 2
LP TRNH TNH TON
2.1. Tnh tng nng lng electron ca nguyn t............................................ 16
2.1.1. M hnh tnh ............................................................................................ 16
2.1.2. Chng trnh tnh..................................................................................... 17
2.1.2.1. Chng trnh tnh tng nng lng electron cho cu hnh 1 v 2 ........ 17
2.1.2.2. Chng trnh tnh tng nng lng electron cho cu hnh 3 v 4 ........ 21
2.2. Tnh nng lng ion ha ca cc nguyn t............................................... 25
2.2.1. M hnh tnh ............................................................................................ 25
2.2.2. Chng trnh tnh..................................................................................... 25
2.2.2.1. Tnh nng lng ion ha th nht ....................................................... 25
2.2.2.2 Tnh cc tr nng lng ion ha c th ca C....................................... 29
Chng 3
KT QU V THO LUN
3.1.Cu hnh electron ca cc nguyn t h d chu k 3..................................... 34
3.1.1. Cc nguyn t h d chu k3 (ngoi tr Cr v Cu)...................................... 34
3.1.2. Cc nguyn t Cr v Cu ........................................................................... 34
3.2. Nng lng ion ha th nht ca cc nguyn t chu k 2 .......................... 35
3.3. Cc tr nng lng ion ha c th c ca C................................................ 35
3.4. Mt s nhn xt............................................................................................ 35
KT LUN......................................................................................................... 37
TI LIU THAM KHO.................................................................................. 38


3
M U

1. L do chn ti
Cu hnh electron ca nguyn t tr thnh mt trong nhiu khi nim
trung tm ca ha hc hin i. T cu hnh electron ca nguyn t, chng ta c th
thu c rt nhiu thng tin hu ch nh v tr ca nguyn t trong bng h thng
tun hon, s electron ha tr, s electron c thn, s AO trng, nhng thng tin
ny gn nh khng th thiu khi kho st s hnh thnh lin kt ha hc gia cc
nguyn t, s ha tr c th c ca mt nguyn t cng nh s bin thin tun hon
tnh cht ha hc ca th gii vt cht.
Trong dy hc ha hc cu hnh electron c vai tr quyt nh n vic mun
nghin cu hay xc nh cc thng tin v mt nguyn t. V vy khi nim v cu
hnh electron c a vo ging dy chng trnh ha hc lp 10 ph thng
trung hc. Trn c s ny, hc sinh c th tip tc lnh hi cc khi nim ha hc
tip theo trong chng trnh ha hc ph thng.
Hin nay khi vit cu hnh electron mt s gio vin, hc sinh vn cn lng
tng v mt s tranh ci nh:
Cch vit cu hnh ca cc nguyn t h d t chu k 3 tr i l (n+1)s nd
hay nd (n+1)s?
Ti sao li xut hin cc cu hnh electron theo kiu 3d
5
4s
1
, 3d
10
4s
1
?
Khi tch 1 electron ra khi nguyn t th nng lng ion ha s c tnh
nh th no?
C th tch tt c cc electron ra khi nguyn t hay khng v nng
lng ion ha c tnh nh th no?
y chnh l nguyn nhn ch yu lm cho vic vit cu hnh khng chnh
xc, lm gim s hiu bit, nh hng n cht lng dy v hc ha hc ph
thng. Tt c nhng vn trn c th c gii thch trn c s ha hc lng t
kt hp vi phn mm ton hc v my tnh in t.

4
Vi nhng l do nu trn, em quyt nh chn ti cho kha lun l: Tnh
ton nng lng electron bng phn mm Mathematica v p dng trong
ging dy ha hc lp 10
2. Mc tiu
Xc lp cch vit cu hnh electron hp l cho cc nguyn t
Tnh cc tr nng lng ion ha ca cc nguyn t
3. Nhim v
Tm hiu cc ni dung lin quan n vic vit cu hnh electron cho nguyn
t, cch tnh mc nng lng electron v nng lng ion ha th nht.
S dng phn mm Mathematica lp trnh tnh nng lng electron
a ra cch vit cu hnh electron hp l
So snh kt qu nng lng ion ha tnh c vi thc nghim
4. Phng php nghin cu
Nghin cu l thuyt ha hc lung t, vit chng trnh tnh trn c s phn
mm Mathematica v so snh kt qu tnh c vi thc nghim.
5. i tng v phm vi nghin cu
5.1. i tng
Cch vit cu hnh electron cho cc nguyn t ln
Nng lng ion ha cho cc nguyn t nh
5.2. Phm vi
Lp phng trnh tnh ton trn phn mm Mathematica.
Tnh nng lng ion ho th nht cho cc nguyn t chu k 1 v 2
Tm ra cch vit cu hnh electron hp l cho cc nguyn t h d.


5
NI DUNG
CHNG 1 : C S L THUYT

1.1. H mt electron, mt ht nhn (nguyn t hidro)
Nguyn t hidro l m hnh h n gin nht ca ha hc lng t m phng
trnh Schrodinger c th gii chnh xc. Vic gii phng trnh Schrodinger cho h
lng t ny s a n nhng khi nim c bn nht ca ha hc lng t.
1.1.1. M hnh h
H lng t ny bao gm ht nhn nguyn t hidro vi in tch l +1 v mt
electron chuyn ng xung quanh ht nhn ny. Xem ht nhn l gc ca h ta ,
v tr ca electron so vi gc c xc nh bng vect v tr r

Hnh I.1. M hnh h mt electron mt ht nhn trong h ta cu
1.1.2. Phng trnh Schrodinger v s lc v cch gii
Ton t Hamilton m t trng thi ca h c dng:
e
Ze

H T U
m x y z r
2 2 2 2 2
0
2 2 2
1

= =

2 ( )

Hm sng m t trng thi ca h l (r)

n gin bi ton ta chuyn h ta ecac sang h ta cu:

z r cos
y r sin sin
x r sin cos
=
=
=


6
Hm sng ca h c vit li nh sau:
(r) (r, , ) R(r)Y( , ) = =

R(r) c gi l hm bn knh
Y( , ) c gi l hm gc hay hm cu
Phng trnh Schrodinger ca h c dng:

H E =
Gii phng trnh Schodinger cho h mt lectron, mt ht nhn thu c hm
ring
, ,
l
n l m
- ni chung l hm phc v tr ring tng ng l nng lng E
n
cng
b ba s lng t .
Dng php phn li bin s thch hp (da vo c im ca ton t
H v hm
sng (r, , ) ), phng trnh Schrodinger s c tch thnh 2 phng trnh ring
r l phng trnh gc v phng trnh bn knh.
1.1.3. Mt s kt qu thu c
Tin hnh gii ring l 2 phng trnh gc v phng trnh bn knh, thu c
mt s kt qu sau:
1.1.3.1. Nng lng ca h
Nng lng ca h khi gii hm bn knh c tnh theo biu thc sau:
e
n
m Z e
E
n ( )
2 4
0
2 2 2
0
=
2 4

n: s lng t chnh
0
: thm t trong chn khng
Hm bn knh
n,l
R (r):
n gin trong vic m t hm sng, h n v nguyn t c s dng:

e
e
m
0
= 1
= 1

0
= 1
4 = 1

a
0
= 1

1.1.3.2. Hm bn knh
Biu thc ca mt s hm bn knh nh sau:

7

Zr
n
2
=
Orbital 1s
/
,
R (r) Z e
8 2
1 0
= 2
Orbital 2s
/
,
R (r) Z ( )e
8 2
2 0
1
= 2
$

Orbital 2p
/
,
R (r) Z e
8 2
2 1
1
=
24

Orbital 3s
/
,
R (r) Z ( )e
8 2 2
8 0
1
= 0 0
248

Orbital 3p
/
,
R (r) Z ( ) e
8 2
8 1
1
= 4
4$0

Orbital 3d
/
,
R (r) Z e
8 2 2
8 2
1
=
2480

1.1.3.3. Hm cu
l,m
Y ( , )
Electron chuyn ng trong nguyn t l mt h thc, do cn phi chuyn
obitan nguyn t phc th obitan nguyn t thc m t chuyn ng ca h ny.
Kt qu gii phng trnh Schrodinger cho phn gc s thu c cc hm cu
thc hoc phc:
,
Y ( , )
0 0
1
=
4

,
Y ( , ) cos
1 0
8
=
4

i
,
Y ( , sin ) e
1 1
8
$
=
m t chuyn ng thc ca electron ta phi chuyn cc hm cu phc
thnh cc hm cu thc. Kt qu thu c cc hm cu thc nh sau:
s
1
=
4

z
s p co
8
=
4


8

x
p si c s n o
8
=
4

y
p sin sin
8
=
4

z
d ( cos )
2
2
= 8 1
10

xz
d sin o os c s c
1
=
4

yz
d sin o in c s s
1
=
4

x y
os sin ) d sin (c
2 2
2 2
1
=
10

xy
d sin cos s in
2
1
=
4

1.2. Nguyn t nhiu electron
i vi nguyn t nhiu electron, v nguyn tc cc hm sng v nng
lng E
n
tng ng ca c v nguyn t c to ra bi cc electron c th thu
c t vic gii phng trnh Schrodinger.
1.2.1. M hnh h
H lng t ny gm c ht nhn nguyn t mang in tch +Z v t 2
electron tr ln. Trong h ny, ht nhn c coi l ng yn (v khi lng ht
nhn rt ln so vi electron). Mt v d n gin nht ca loi m hnh ny l h ht
nhn nguyn t heli:

Hnh I.2. M hnh h nguyn t heli

9
1.2.2. Phng trnh Schrodinger v s lc v cch gii
Ton t Hamilton m t trng thi ca h c dng:
ij
n n n n
i
i i i i j e i
Ze e
H
m r r
2 2 2
2
=1 =1 <
=
2

S hng cui cng trong biu thc trn biu th th nng tng tc tnh in
gia cc electron. V cc electron l khng th phn bit c nn s hng ny ch
c th xc nh mt cch gn ng v phng trnh Schrodinger do cng ch c
th gii mt cch gn ng.
Theo nguyn l phn i xng, hm sng m t trng thi ca cc fermion c
spin bn nguyn (1/2) phi l hm phn i xng. Khi nim phn i xng y
c ngha l hm phi i du khi ta hon v 2 ht bt k trong h. i vi h c s
chn electron (2n, n: nguyn dng) th iu kin phn i xng c th thc hin
c bng cch s dng hm sng dng nh thc Slater:

( ) ( )... ( )
( ) ( )... ( )
..................................
( ) ( )... ( )
n
n
n n n n
x x x
x x x
x x x
1 1 2 1 2 1
1 2 2 2 2 2
1 2 2 2 2 2

=

Hm sng ton phn hay hm ASO ( )
i i
x l tch ca hm sng khng gian
kiu hidro (s, p, d, f, ) thu c khi gii phng trnh Schrodinger cho nguyn t
hidro v hm spin ( , ) m t chuyn ng spin ca electron.
Phng trnh Schrodinger ca h c dng:
H E =
1.2.3. Mt s kt qu thu c
Khi gii phng trnh Schrodinger cho h nhiu electron thu c hai kt qu
l hm ring l hm sng v tr ring nng lng. Hm ring l tch ca hm cu v
hm bn knh.
Phn hm cu ging nguyn t mt electron

10
Hm bn knh c xc nh bng phng php lp trng t hp (SCF- self
consistent field) v dng nh thc Slater. Tuy nhin, cng vic ny v cng phc
tp nn thc hin cn phi c s h tr ca phn mm v my tnh. Lun vn ny
s khng s dng phng php lp trng t hp v cc phn mm ha hc tnh
ton cao cp m s dng nhng m hnh gn ng gii quyt vn trn.
1.2.3.1. S gn ng Slater
Cc electron l nhng ht mang in tch m nn khi chuyn ng, chng s
che chn ln nhau khi lc ht ca ht nhn nguyn t. Khi nng lng ca h s
c tnh nh sau:

*
n,l * *
(Z ) (Z b)
E . .
(n ) (n )
2 2
2 2
= 18 0 = 18 0
b: hng s chn
n: s lng t chnh
n
*
: s lng t chnh hiu dng
*
n ...
n . . ...
= 1 2 8 4 0
= 1 2 8 8 7 4 4 2

Z: s in tch ht nhn
Z
*
: s in tch ht nhn hiu dng
l: s lng t ph
tnh hng s chn, cc hm AO c chia thnh cc nhm nh sau:
s / s p/ s p/ d/ s b/ d/ f /... 1 2 2 8 8 8 4 4 4 4
Tr s hng s chn i vi 1 electron ang xt s bng tng cc tr s gp ca
cc electron khc.
Mi electron nhm AO ngoi nhm AO ang xt khng ng gp vo hng
s chn.
Mi electron nm trn cng mt AO (nhm AO) ang xt ng gp vo hng
s chn 1 lng 0.35, ring 1 electron trn AO-1s ch ng gp 0.3.
Mi electron nm bn trong nhm AO ang xt:
lp n c tr s nh hn lp ang xt 1 n v, ng gp 0.85

11
lp n c tr s nh hn lp ang xt t 2 n v tr ln, ng gp 1
Nu nhm AO ang xt l AO-d hoc AO-f th mi electron AO trong gp 1
1.2.3.2. Hm sng
Hm sng m t chuyn ng ca electron trong h nguyn t nhiu electron
tt nht l nhng hm thu c sau khi thc hin php gii lp trng t hp. Tht
may mn, vic s dng hm sng dng nh thc Slater m t chuyn ng ca cc
electron a n kh nng s dng cc hm sng kiu hidro m t chuyn
ng ca cc electron trong nguyn t nhiu electron. Tuy nhin, vic c thm
tng tc gia cc electron vi nhau cng nh tng tc gia ht nhn v cc
electron lm thay i th t cc mc nng lng ca cc hm sng kiu hidro.
Vn ny s c kho st chi tit phn sau.
1.3. Cu hnh electron
1.3.1. Khi nim
Cu hnh electron ca nguyn t ni chung l s biu th s phn b cc
electron theo s lng t chnh v s lng t ph (n v l) hay theo lp v phn lp
electron. Mt s cu hnh electron tiu biu nh sau:

O : s s p hay [He] s p
Na : s s p s hay [Ne] s
2 2 4 2 4
2 2 0 1 1
1 2 2 2 2
1 2 2 8 8

S sp xp cc electron vo nguyn t l mt trong nhng vn quan trng
khi xt nguyn t c nhiu electron. Kt qu ca s sp xp c biu din mt
cch khi qut bng cu hnh electron v c s vit cu hnh electron ca nguyn
t nhiu electron l:
1.3.2. Nhng c s vit cu hnh electron
1.3.2.1. Nguyn l vng bn hay nguyn l nng lng cc tiu
Trng thi h lng t c nng lng thp nht hay cc tiu l trng thi c
bn, cng l trng thi bn vng nht ca h. Nguyn l trn th hin mt quy
lut ca th gii t nhin l lun lun c xu hng t ti s bn vng nht. S sp
xp cc electron vo cc AO trong nguyn t cng khng nm ngoi qui lut ny.
Theo , trong nguyn t, electron chim mc nng lng thp trc, tip n cc

12
mc nng lng cao hn. Trng thi h c nng lng thp nht l trng thi c
bn.
1.3.2.2. Quy tc Klechkovxki
Vic xut hin tng tc gia cc electron trong nguyn t nhiu electron cng
nh tng tc gia ht nhn v cc electron lm cho nng lng ca cc obitan
nguyn t kiu hidro khng cn nh trong nguyn t hidro na. Mt qui tc kinh
nghim n gin nht m t s thay i ny chnh l qui tc Klechkovxki. Ni dung
ca qui tc ny nh sau:
Nng lng ca phn mc
, n l
tng dn theo s tng ca tng tr s (n + l), nu
hai phn mc c cng tr ca tng (n + l) th
, n l
tng theo s tng ca n.
Vi n l s lng t chnh, l l s lng t ph, c th din t ni dung ca
quy tc bng s sau:

Hnh I.3. Biu din qui tc Klechkovxki
1.3.2.3. Nguyn l Pauli
Ni dung ca nguyn li Pauli nh sau:
Trong nguyn t, khng th tn ti 2 electron ging nhau c 4 s lng t
n, l, m
l
,m
s
.

13
Ta bit rng AO l hm khng gian (r)

c xc nh bng mt b ba s
lng t n, l, m
l
(nn ta vit
l
n,l,m
(r)

). Khi k n spin electron, ta c hm sng
ton phn m t y trng thi mt electron l:

l
l s l s
l
nlm s
n,l,m ,m n,l,m m
nlm s
(r). khi m /
(r, ) (r). ( )
(r). khi m /
'
= 1 2 1
1
1
= =
!
1
= 1 2
1
1+

Nh vy mi electron s c biu th bng mt b 4 s lng t n, l, m
l
, m
s
.
Mt cch pht biu khc ca nguyn l Pauli l:
Trong nguyn t, mi AO ch c th b chim bi ti a 2 electron
1.3.2.4. Qui tc Hund
Ni dung c bn ca qui tc Hund c trnh by nh sau:
Cc electron phn b vo cc phn lp sao cho s electron c thn l ti a
v chng phi cho spin song song
Vic p dng chi tit cc nguyn l, qui tc trn vit cu hnh electron ca
nguyn t nhiu electron c trnh by chi tit trong ti liu [1] v y khng
trnh by li.
1.4. Cu hnh eletron v qui tc gn ng Slater
Vic vit cu hnh electron cho nhng nguyn t h s, p rt n gin. y,
vn t ra l i vi cc nguyn t h d, f t chu k 3 tr i, cu hnh electron
phi c vit nh th no cho hp l. Hin nay, i vi cc nguyn t h d, c 2
cch vit ang c s dng l:

Cch : ...nd (n )s ( ) trong Ni(Z ) : [Ar] d s
Cch : ...(n )s nd ( ) trong Ni(Z ) : [Ar] s d
2 $ 2
2 2 $
1 1 = 110 = 2$ 8 4
2 1 = 110 = 2$ 4 8

Hn na, mt s nguyn t nh Cu, Ag, Cr, Mo cu hnh electron c th
c vit nh sau:

Cch : ...nd (n )s ( ) trong Cu(Z ) : [Ar] d s
Cch : ...(n )s nd ( ) trong Cu : [Ar] s d
Cch : ...nd (n )s ( , ) trong Cu(Z ) : [Ar] d s
Cch : ...(n )s nd ( , ) t
2 0 2
2 2 0
1 10 1
1
1 1 = 110 = 20 8 4
2 1 = 110 4 8
8 1 = 10 = 20 8 4
4 1 = 10 rong Cu(Z ) : [Ar] s d
1 10
= 20 4 8


14
Tt nhin, mi cch u c c s ring ca n, y c th xut mt tiu
chun l cu hnh no c nng lng thp nht s ng vi cu hnh electron hp l
ca nguyn t trng thi c bn. Tiu chun ny cng nghim ng vi nhiu hin
tng trong t nhin m nng lng s l thc o ca s vn ng vt cht.
Mt th d in hnh l hn bi t trn nh i trc lun c kh nng chuyn ng
xung dc i d ch bng mt cn gi thong qua.
Trn c s ca ha hc lng t ti s tin hnh tnh tng nng lng electron
cho tng cu hnh electron. Mc l thuyt c dng y l qui tc gn ng
Slater trong m hnh tnh nng lng ca nguyn t nhiu electron. y cn lu
rng y l mt qui tc gn ng rt th nn nhng kt qu tnh ton m n mang
li ch mang tnh cht nh tnh.
Vic tnh ton y hon ton c th thc hin bng my tnh c nhn
(calculator), giy v vit, tt nhin cng vic ny s khng d dng lm v phi thao
tc vi nhiu con s v nhiu php ton phc tp. thun tin, vic tnh ton s
c tin hnh trn my tnh thng qua phn mm Mathematica. Vn cn li l
vit chng trnh tnh ton trn my tnh. M hnh tnh ton chi tit cng nh
chng trnh tnh s c trnh by chi tit trong chng sau.
1.5. Nng lng ion ha v qui tc gn ng Slater
Ni mt cch n gin, nng lng ion ha l nng lng cn cung cp bt
mt electron ra khi nguyn t trng thi kh. Tt nhin, nh ngha ny ang
cp n nng lng ion ha th nht:
M I M e
1

V nguyn tc, nguyn t c bao nhiu electron th ta c th tch by nhiu
electron ra khi nguyn t . Khi nguyn t gi y ch cn li mt ht nhn
trn tri (bare nuclear). Nh vy, ta s c cc tr nng lng ion ha tip theo:
M I M e
2
2

M I M e
2 8
8

M I M e
8 4
4


15
Nng lng ion ha l mt i lng lin quan mt thit vi cu hnh electron
ca nguyn t. Vic tch mt electron ra khi nguyn t lun i phi cung cp
nng lng cho nguyn t. Trn c s qui tc gn ng Slater v cu hnh electron
ca nguyn t, nng lng ion ha th nht, th hai, th 3, ... ca cc nguyn t s
c tnh ton.
Vic tnh nng lng ion ha cho cc nguyn t l mt trong nhng vn
cn ang tranh ci hin nay. i vi cc nguyn t thuc chu k nh th chng ta c
th tnh ton bnh thng. Nhng cc nguyn t t chu k ba tr ln khi tnh nng
lng ion ha s gp tr ngi lin quan n cu hnh elcetron, c ngha l s phn
b electron trn obitan. n gin cho vic tnh ton, ti s tin hnh kho st cc
nguyn t chu k 1 v 2 t He (Z=2) n Ne (Z=10). y khng cp n vic
tnh nng lng ion ca nguyn t H (Z=1) v cng vic ny qu n gin. M hnh
tnh ton chi tit cng nh chng trnh tnh s c cp trong chng sau. Kt
qu tnh c cng s c so snh vi cc gi tr nng lng ion ha thu c t
thc nghim nh gi mc gn ng ca qui tc Slater.


16
Chng 2: LP TRNH TNH TON

2.1. Tnh tng nng lng electron ca nguyn t
2.1.1. M hnh tnh
tnh c tng nng lng electron ca nguyn t nhiu electron, phi thc
hin nhiu cng on. y cc giai on s c thc hin cho nguyn t Ni.
Vit cu hnh electron cho nguyn t
Gi s cu hnh electron ca Ni l:
Ni(Z ) : s s p s p d s
2 2 0 2 0 $ 2
= 2$ 1 2 2 8 8 8 4
Tnh hng s chn
Cc hng s chn c tnh nh sau:
s
b . .
1
= 10 8 = 0 8
s p
b . . .
2 2
= 20 $ 70 8 = 4 1
s p
b . . .
8 8
= 21$0 $ 70 8 = 11 2
d
b . .
8
= 1$170 8 = 20 4
s
b . . .
4
= 101100 $ 10 8 = 28 0
Tnh nng lng ca 1 electron trn tng nhm phn lp
Nng lng ca cc phn mc c tnh bng cng thc sau:

n,l
n,l
Z b
E .
n
2
1

= 18 0

( )

Kt qu c th nh sau:

s
.
E . . eV
2
1
2$ 0 81
= 18 0 = 1048 10

( )
1

s p
.
E . . eV
2
2 2
1 2$4 1

= 18 0 = 1084 00

( )
2

s p
.
E . . eV
2
8 8
2$ 11 21
= 18 0 = 428 00

( )
8

d
.
E . . eV
2
8
1 2$ 20 4

= 18 0 = $0 14

( )
8


17
s
.
E . . eV
.
2
4
2$28 01
= 18 0 = 10 80

( )
8 7

Tnh tng nng lng electron ca nguyn t
s s p s p d s
E E E E E E
E ( . ) ( . ) ( . ) ( . ) ( . )
E . eV
1 2 2 8 8 8 4
= 2 $ $ $ 2
= 2 1048 10 $ 1084 00 $ 428 00 $ $0 14 2 10 80
= 404 00

Nh vy qua cc giai on trn, tnh c tng nng lng electron cho
nguyn t Ni vi cu hnh Ni(Z ) : s s p s p d s
2 2 0 2 0 $ 2
= 2$ 1 2 2 8 8 8 4 . Bng cch thay i
cc cu hnh khc nhau ta s thu c cc gi tr nng lng electron khc nhau ca
cng mt nguyn t ng vi cc cu hnh electron khc nhau. So snh cc tr nng
lng tm c s tm ra cu hnh electron hp l.
2.1.2. Chng trnh tnh
Trn c s m hnh tnh ton trnh by trn, ti s vit chng trnh tnh
tng nng lng cho cc cu hnh electron khc nhau ca cc nguyn t khc nhau.
y, chng trnh ch p dng cho cc nguyn t h d chu k 3 t Sc (Z=21) n
Zn (Zn=30). tng mc khi qut cho chng trnh tnh, ti a cc bin
, (s eletron trn phn lp d) vo chng trnh. Khi chy chng trnh, ch cn
nhp cc bin hoc l c th thu c kt qu tng nng lng electron cho
cc cu hnh electron khc nhau ca cng mt nguyn t.
2.1.2.1. Chng trnh tnh tng nng lng electron cho cu hnh 1 v 2
Cu hnh electron 1 v 2 c xc nh trong chng trc nh sau:

Cch : ...nd (n )s ( ) trong Ni(Z ) : [Ar] d s
Cch : ...(n )s nd ( ) trong Ni(Z ) : [Ar] s d
2 $ 2
2 2 $
1 1 = 110 = 2$ 8 4
2 1 = 110 = 2$ 4 8

Chng trnh tnh tng nng lng electron cho hai cu hnh trn c vit
trn c s phn mm Mathematica nh sau:
"Chuong trinh tinh tong nang luong electron cho cau
hinh 1 va 2"
"So electron tren phan lop 3d"
=?

18
"So dien tich hat nhan"
Z=20+
"Cau hinh 2: 1s2 2s2 2p6 3s2 3p6 4s2 3d:"
"Gia tri cac hang so chan:"
"b1s="
b1s=0.3
"b2s2p="
b2s2p=(7*0.35)+(2*0.85)
"b3s3p="
b3s3p=(7*0.35)+(8*0.85)+(2*1)
"b4s="
b4s=(1*0.35)+(8*0.85)+(10*1)
"b3d="
b3d=((-1)*0.35)+(20*1)
"Nang luong cac nhom phan lop"
"E1s=eV"
E1s=-13.6*(Z-b1s)
2
/1
2

"E2s2p=eV"
E2s2p=-13.6*(Z-b2s2p)
2
/2
2

"E3s3p=eV"
E3s3p=-13.6*(Z-b3s3p)
2
/3
2

"E4s=eV"
E4s=-13.6*(Z-b4s)
2
/(3.7)
2

"E3d=eV"
E3d=-13.6*(Z-b3d)
2
/(3)
2

"Tong nang luong electron cua cau hinh 2:"
"E2=eV"
EI=(2*E1s)+(8*E2s2p)+(8*E3s3p)+(*E3d)+(2*E4s)
"Cau hinh I: 1s2 2s2 2p6 3s2 3p6 3d 4s2:"
"b3d'="
b3d'=((-1)*0.35)+(18*1)

19
"b4s'"
b4s'=(1*0.35)+((8+)*0.85)+(10*1)
"E4s'=eV"
E4s'=-13.6*(Z-b4s')
2
/(3.7)
2

"E3d'=eV"
E3d'=-13.6*(Z-b3d')
2
/(3)
2

"E1=eV"
EII=(2*E1s)+(8*E2s2p)+(8*E3s3p)+(*E3d')+(2*E4s')
kim tra kh nng thc thi ca chng trnh, ti tin hnh tnh th cho
Ni (Z=28) vi bng 8. Kt qu thu c nh sau:
Out[720]= Chuong trinh tinh tong nang luong electron
cho cau hinh 1 va 2
Out[721]= So electron tren phan lop 3d
Out[722]= 8
Out[723]= So dien tich hat nhan
Out[724]= 28
Out[725]= Cau hinh 2: 1s2 2s2 2p6 3s2 3p6 4s2
3d\[Alpha]:
Out[726]= Gia tri cac hang so chan:
Out[727]= b1s=
Out[728]= 0.3
Out[729]= b2s2p=
Out[730]= 4.15
Out[731]= b3s3p=
Out[732]= 11.25
Out[733]= b4s=
Out[734]= 17.15
Out[735]= b3d=

20
Out[736]= 22.45
Out[737]= Nang luong cac nhom phan lop
Out[738]= E1s=eV
Out[739]= -10435.1
Out[740]= E2s2p=eV
Out[741]= -1934.
Out[742]= E3s3p=eV
Out[743]= -423.961
Out[744]= E4s=eV
Out[745]= -116.949
Out[746]= E3d=eV
Out[747]= -46.546
Out[748]= Tong nang luong electron cua cau hinh 2:
Out[749]= E2=eV
Out[750]= -40340.2
Out[751]= Cau hinh I: 1s2 2s2 2p6 3s2 3p6 3d\[Alpha]
4s2:
Out[753]= b3d'=
Out[754]= 20.45
Out[755]= b4s'
Out[756]= 23.95
Out[758]= E4s'=eV
Out[759]= -16.2947
Out[760]= E3d'=eV
Out[761]= -86.1371
Out[763]= E1=eV
Out[764]= -40455.6

21
Gi tr -40455.6 l ng vi gi tr tnh bng tay trong phn m hnh tnh
trn. Chng trnh chy tt nn s c s dng tnh ton tng nng lng
electron ca cc nguyn t h d thuc chu k 3 t Sc n Zn.
2.1.2.2. Chng trnh tnh tng nng lng electron cho cu hnh 3 v 4
Cu hnh electron 1 v 2 c xc nh trong chng trc nh sau:

Cch : ...nd (n )s ( , ) trong Cu(Z ) : [Ar] d s
Cch : ...(n )s nd ( , ) trong Cu(Z ) : [Ar] s d
1 10 1
1 1 10
8 1 = 10 = 20 8 4
4 1 = 10 = 20 4 8

Chng trnh tnh tng nng lng electron cho hai cu hnh trn c vit
trn c s phn mm Mathematica nh sau:
"Chuong trinh tinh tong nang luong electron cho cau
hinh 3 va 4"
"So electron tren phan lop 3d"
=?
"So dien tich hat nhan"
Z=20+
"Cau hinh 4: la 1s2 2s2 2p6 3s2 3p6 4s1 3d:"
"b1s="
b1s=0.3
"b2s2p="
b2s2p=(7*0.35)+(2*0.85)
"b3s3p="
b3s3p=(7*0.35)+(8*0.85)+(2*1)
"b4s="
b4s=(8*0.85)+(10*1)
"b3d="
b3d=((-1)*0.35)+(19*1)
"E1s=eV"
E1s=-13.6*(Z-b1s)
2
/1
2

"E2s2p=eV"

22
E2s2p=-13.6*(Z-b2s2p)
2
/2
2

"E3s3p=eV"
E3s3p=-13.6*(Z-b3s3p)
2
/3
2

"E4s=eV"
E4s=-13.6*(Z-b4s)
2
/(3.7)
2

"E3d=eV"
E3d=-13.6*(Z-b3d)
2
/(3)
2

"E4=eV"
EI=(2*E1s)+(8*E2s2p)+(8*E3s3p)+(*E3d)+(1*E4s)
"Cau hinh 3: 1s2 2s2 2p6 3s2 3p6 3d 4s1:"
"b3d'="
b3d'=((-1)*0.35)+(18*1)
"b4s'"
b4s'=((8+)*0.85)+(10*1)
"E4s'=eV"
E4s'=-13.6*(Z-b4s')
2
/(3.7)
2

"E3d'=eV"
E3d'=-13.6*(Z-b3d')
2
/(3)
2

"E3=eV"
EII=(2*E1s)+(8*E2s2p)+(8*E3s3p)+(*E3d')+(1*E4s')
kim tra kh nng thc thi ca chng trnh, ti tin hnh tnh th cho
Cr(Z=25) vi bng 5. Kt qu thu c nh sau:
Out[630]= Chuong trinh tinh tong nang luong electron
cho cau hinh 3 va 4
Out[631]= So electron tren phan lop 3d
Out[632]= 5
Out[633]= So dien tich hat nhan

23
Out[634]= 25
Out[635]= Cau hinh 4: la 1s2 2s2 2p6 3s2 3p6 4s1
3d\[Beta]:
Out[637]= b1s=
Out[638]= 0.3
Out[639]= b2s2p=
Out[640]= 4.15
Out[641]= b3s3p=
Out[642]= 11.25
Out[643]= b4s=
Out[644]= 16.8
Out[645]= b3d=
Out[646]= 20.4
Out[648]= E1s=eV
Out[649]= -8297.22
Out[650]= E2s2p=eV
Out[651]= -1478.06
Out[652]= E3s3p=eV
Out[653]= -285.694
Out[654]= E4s=eV
Out[655]= -66.798
Out[656]= E3d=eV
Out[657]= -31.9751
Out[659]= E4=eV
Out[660]= -30931.1
Out[661]= Cau hinh 3: 1s2 2s2 2p6 3s2 3p6 3d\[Beta]
4s1:

24
Out[663]= b3d'=
Out[664]= 19.4
Out[665]= b4s'
Out[666]= 21.05
Out[668]= E4s'=eV
Out[669]= -15.4999
Out[670]= E3d'=eV
Out[671]= -47.3884
Out[673]= E3=eV
Out[674]= -30956.9
Chng trnh chy tt nn s c s dng tnh ton tng nng lng
electron ca cc nguyn t h d thuc chu k 3 t Sc n Zn.
2.2. Tnh nng lng ion ha ca cc nguyn t
2.2.1. M hnh tnh
tnh nng lng ion ha ca cc nguyn t nhiu electron, cng vic u
tin l tnh tng lng electron ca cc nguyn t v ion. Vn ny c gii
quyt trong phn m hnh tnh tng nng lng electron. Khi nng lng ion ha
s c tnh nh sau:
I E(M ) E(M)
I E(M ) E(M )
I E(M ) E(M )
1
2
2
8 2
8
=
=
=

n gin cho vic lp trnh, kha lun s tin hnh tnh nng lng ion ha
th nht cho cc nguyn t chu k 2 trong bng h thng tun hon. i vi cacbon,
ti s tin hnh tnh tt c cc tr nng lng c th c trong nguyn t ny. Cc kt
qu sau s c so snh vi thc nghim.
2.2.2. Chng trnh tnh

25
2.2.2.1. Tnh nng lng ion ha th nht
tng mc khi qut cho chng trnh, ti ch a bin Z (s in tch ht
nhn) v chng trnh l c th thc thi c.
Ni dung ca chng trnh nng lng ion ha cho He(Z=2) nh sau:
"TINH NANG LUONG ION HOA THU NHAT CHO He"
"So dien tich hat nhan cua nguyen tu"
Z=2
"Gia tri cac hang so chan cua nguyen tu"
"b1s"
b1s=0.3
"Cac muc nang luong electron cua nguyen tu"
"E1s"
E1s=-13.6 (Z-b1s)
2
/1
2

"Tong nang luong electron cua nguyen tu"
E0=2*E1s
"Tong nang luong electron cua ion"
E1=-13.6 (Z)
2
/1
2

"Nang luong ion hoa thu nhat"
I1=E1-E0
Chng trnh cng c chy th vi kt qu nh sau:
Out[201]= TINH NANG LUONG ION HOA THU NHAT CHO He
Out[202]= So dien tich hat nhan cua nguyen tu
Out[203]= 2
Out[204]= Gia tri cac hang so chan cua nguyen tu
Out[205]= b1s
Out[206]= 0.3
Out[207]= Cac muc nang luong electron cua nguyen tu
Out[208]= E1s
Out[209]= -39.304
Out[210]= Tong nang luong electron cua nguyen tu
Out[211]= -78.608

26
Out[212]= Tong nang luong electron cua ion
Out[213]= -54.4
Out[214]= Nang luong ion hoa thu nhat
Out[215]= 24.208
Chng trnh tnh nng lng ion ha cho cc nguyn t chu k 2 nh sau:
"CHUONG TRINH TINH NANG LUONG ION HOA THU NHAT CHO
CAC NGUYEN TO CHU KI 2"
Z=6
"Gia tri cac hang so chan"
"b2s2p"
b2s2p=(Z-3)*0.35 +2*0.85
"b1s"
b1s=0.3
"E2s2p"
E2s2p=-13.6 (Z-b2s2p)
2
/2
2

"E1s"
E1s=-13.6 (Z-b1s)
2
/1
2

E0=2*E1s+(Z-2)*(E2s2p)
"Gia tri cac hang so chan cua ion"
"b2s2p'"
b2s2p'=(Z-4)*0.35 +2*0.85
"Cac muc nang luong electron cua ion"
"E2s2p'"
E2s2p'=-13.6 (Z-b2s2p')
2
/2
2

"Tong nang luong electron cua ion"
E1=2*E1s+(Z-3)*(E2s2p')
I1=E1-E0
Chng trnh cng c chy th tnh nng lng ion ha th nht cho
nguyn t C, kt qu nh sau:

27
Out[765]= CHUONG TRINH TINH NANG LUONG ION HOA THU
NHAT CHO CAC NGUYEN TO CHU KI 2
Out[767]= 6
Out[768]= Gia tri cac hang so chan
Out[769]= b2s2p
Out[770]= 2.75
Out[771]= b1s
Out[772]= 0.3
Out[774]= E2s2p
Out[775]= -35.9125
Out[776]= E1s
Out[777]= -441.864
Out[779]= -1027.38
Out[780]= Gia tri cac hang so chan cua ion
Out[781]= b2s2p'
Out[782]= 2.4
Out[783]= Cac muc nang luong electron cua ion
Out[784]= E2s2p'
Out[785]= -44.064
Out[786]= Tong nang luong electron cua ion
Out[787]= -1015.92
Out[789]= 11.458
Nh vy, gi tr nng lng ion ha th nht ca nguyn t C tnh c l
11.458 eV. Chng trnh thc thi nn c th s dng cho cc nguyn t cn li
trong chu k 2 ca bng h thng tun hon.
2.2.2.2 Tnh cc tr nng lng ion ha c th c ca C

28
Vic tnh tt c cc tr nng lng ion ha ca mt nguyn t l cng vic v
cng kh khn v mt lp trnh. Do , cng vic ny ch c th tin hnh ring r
cho tng nguyn t ring bit. Chng trnh sau y c vit tnh tt c cc
gi tr nng lng ion ha c th c ca nguyn t C (Z=6):
"TINH NANG LUONG ION HOA CUA CACBON"
Z=6
"Tinh tong nang luong cua nguyen tu"
"Cau hinh electron cua nguyen tu: 1s2 2s2 2p2"
"Gia tri cac hang so chan cua nguyen tu"
"b2s2p"
b2s2p=(Z-3)*0.35 +2*0.85
"b1s"
b1s=0.3
"E2s2p"
E2s2p=-13.6 (Z-b2s2p)
2
/2
2

"E1s"
E1s=-13.6 (Z-b1s)
2
/1
2

E0=2*E1s+(Z-2)*(E2s2p)
"Tinh tong nang luong cua ion 1+"
"Cau hinh electron cua ion 1+: 1s2 2s2 2p1"
"Gia tri cac hang so chan cua ion 1+"
"b2s2p'"
b2s2p'=(Z-4)*0.35 +2*0.85
"Cac muc nang luong electron cua ion 1+"
"E2s2p'"
E2s2p'=-13.6 (Z-b2s2p')
2
/2
2

"Tong nang luong electron cua ion 1+"

29
E1=2*E1s+(Z-3)*(E2s2p')
I1=E1-E0
"Tinh tong nang luong electron cua ion 2+"
"b2s2p''"
b2s2p''=(Z-5)*0.35 +2*0.85
"E2s2p''"
E2s2p''=-13.6 (Z-b2s2p'')
2
/2
2

E2=2*E1s+(Z-4)*(E2s2p'')
"Nang luong ion hoa thu hai"
I2=E2-E1
"Tinh tong nang luong electron cua ion 3+"
"b2s2p'''"
b2s2p'''=(Z-6)*0.35 +2*0.85
"E2s2p'''"
E2s2p'''=-13.6 (Z-b2s2p''')
2
/2
2

E3=2*E1s+(Z-5)*(E2s2p''')
"Nang luong ion hoa thu ba"
I3=E3-E2

30
E4=2*E1s
"Nang luong ion hoa thu tu"
I4=E4-E3
E5=-13.6 (Z)
2
/1
2

"Nang luong ion hoa thu nam"
I5=E5-E4
"Nang luong ion hoa thu 6"
I6=-E5
Kt qu thu c l cc tr nng lng ion ha ca C t I
1
n I
6
:
Out[613]= TINH NANG LUONG ION HOA CUA CACBON
Out[615]= 6
Out[616]= Tinh tong nang luong cua nguyen tu
Out[617]= Cau hinh electron cua nguyen tu: 1s2 2s2
2p2
Out[618]= Gia tri cac hang so chan cua nguyen tu
Out[619]= b2s2p
Out[620]= 2.75
Out[621]= b1s
Out[622]= 0.3
Out[624]= E2s2p
Out[625]= -35.9125
Out[626]= E1s
Out[627]= -441.864
Out[629]= -1027.38

31
Out[630]= Tinh tong nang luong cua ion 1+
Out[631]= Cau hinh electron cua ion 1+: 1s2 2s2 2p1
Out[632]= Gia tri cac hang so chan cua ion 1+
Out[633]= b2s2p'
Out[634]= 2.4
Out[635]= Cac muc nang luong electron cua ion 1+
Out[636]= E2s2p'
Out[637]= -44.064
Out[638]= Tong nang luong electron cua ion 1+
Out[639]= -1015.92
Out[641]= 11.458
Out[642]= Tinh tong nang luong electron cua ion 2+
Out[645]= b2s2p''
Out[646]= 2.05
Out[648]= E2s2p''
Out[649]= -53.0485
Out[651]= -989.825
Out[652]= Nang luong ion hoa thu hai
Out[653]= 26.095
Out[654]= Tinh tong nang luong electron cua ion 3+
Out[657]= b2s2p'''
Out[658]= 1.7

32
Out[660]= E2s2p'''
Out[661]= -62.866
Out[663]= -946.594
Out[664]= Nang luong ion hoa thu ba
Out[665]= 43.231
Out[669]= -883.728
Out[670]= Nang luong ion hoa thu tu
Out[671]= 62.866
Out[675]= -489.6
Out[676]= Nang luong ion hoa thu nam
Out[677]= 394.128
Out[678]= Nang luong ion hoa thu 6
Out[679]= 489.6
Cc kt qu thu c khi chy chng trnh tnh s c tng kt v nh gi
trong chng sau.

Chng 3: KT QU V THO LUN

3.1.Cu hnh electron ca cc nguyn t h d chu k 3
3.1.1. Cc nguyn t h d chu k 3 (ngoi tr Cr v Cu)

33
Cc kt qu thu c sau khi thc hin php tnh tng nng lng electron ca
nguyn t c tng kt nh sau:
Nguyn t Sc Ti V Mn
...nd (n )s
2
1
-20558.3 -22931.7 -25455.1 -30967.1
Nng lng
...(n )s nd
2
1
-20557.8 -22926.7 -25441.7 -30924.8

Nguyn t Fe Co Ni Zn
...nd (n )s
2
1
-33963.4 -37125.0 -40455.6 -47639.6
Nng lng
...(n )s nd
2
1
-33900.7 -37037.9 -40340.2 -47455.6

Phn tch cc s liu t 2 bng trn cho thy c 8 nguyn t ny, cch vit
cu hnh electron theo cch 1 ...nd (n )s
2
1 s c nng lng thp hn cch vit 2
...(n )s nd
2
1 nn cu hnh electron vit theo cch 1 s hp l hn.
3.1.2. Cc nguyn t Cr v Cu
Cc kt qu thu c sau khi thc hin php tnh tng nng lng electron ca
nguyn t c tng kt nh sau:

Cu hnh ...nd (n )s
2
1 ...(n )s nd
2
1 nd (n )s
1
1 ...(n )s nd
1
1
Cr
-28132.3 -28106.4 -30956.9 -30931.1
Nng
lng Cu
-43959.2 -43811.5 -47624.0 -47522.8

T cc s liu trn c th thy rng ch c cch vit s 3 l c nng lng thp
nht nn vit theo cch ny l hp l hn c.

3.2. Nng lng ion ha th nht ca cc nguyn t chu k 2
Vic thc thi chng trnh tnh nng lng ion ha cho cc nguyn t khc
nhau ca chu k 2 thu c kt qu sau:

34
Nguyn t Li Be B C N O F Ne
Tnh c 5.75 7.87 9.78 11.46 12.92 14.16 15.18 15.98
I
1
(eV)
Thc nghim 5.39 9.32 8.30 11.26 14.53 13.62 17.42 21.56

Cc d liu trong bng trn cho thy ngoi tr Ne c sai s gia tr nng lng
ion ha gia l thuyt tnh c v thc nghim l rt ln (5.58eV), cc trng hp
cn li sai bit khng qu ln v c th chp nhn c.
3.3. Cc tr nng lng ion ha c th c ca C
Cc kt qu thu c t vic chy chng trnh tnh cc tr nng lng ion ha
c th c ca nguyn t C c tng kt trong bng sau:
Nng lng ion ha (eV) I
1
I
2
I
3
I
4
I
5
I
6
L thuyt 11.46 26.10 43.23 62.87 394.13 489.60
Thc nghim 11.26 24.39 47.89 64.50 392.14 490.05

Cc d liu bng trn cho thy gi tr nng lng ion ha gia l thuyt tnh
c v thc nghim sai khc nhau khng qu ln c th chp nhn c.
Cc tr nng lng tnh c trn cho thy nng lng ion ha tng rt
nhanh theo s electron b tch ra khi nguyn t. iu ny l hon ton d hiu v
tch mt electron ra khi mt cation bao gi cng kh hn vic tch 1 electron ra
khi mt nguyn t trung ha in tch.
3.4. Mt s nhn xt
Qua cc kt qu c tng hp v phn tch trn, c th rt ra mt s nhn
xt sau y:
V cch vit cu hnh electron cho cc nguyn t h d chu k 3, c th thy
rng cch vit 1 ...nd (n )s
2
1 v 3 nd (n )s
1
1 c tng nng lng electron l
nh nht nn y l nhng cch vit cu hnh electron hp l nht. iu ny khng
c g mi m i vi nhng nh ha hc nhng y ti mun mang n mt cch
tip cn khc v cch vit cu hnh electron cho nguyn t nhiu electron.

35
V tnh ton nng lng ion ha cho cc nguyn t nhiu electron chu k 1
v 2 ca bng h thng tun hon, cc tr nng lng ion ha th nht tnh c cho
thy khng c sai khc nhiu gia cc gi tr tnh c t l thuyt v cc gi tr
thc nghim ngoi tr mt s ngoi l nh Ne. Vic sai khc l tt nhin nu chng
ta lu rng s gn ng Slater l mt s gn ng kinh nghim nn cc tnh ton
m n mang li ch mang tnh cht nh tnh. Nu cn cc kt qu chnh xc hn,
hy s dng cc phn mm ha hc lng t thng mi hin i da trn c s
ha hc lng t.
Cc tr nng lng ion ha c th c ca nguyn t C cng c tin hnh tnh
ton trn c s phn mm Mathematica. Kt qu tnh c cho thy nng lng ion
ha s tng dn khi s electron b bt ra khi nguyn t cng ln.
Ha hc hin i ngy nay khng ch l mt khoa hc thc nghim m n cn
c mt c s l thuyt vng chc. Hiu r bn cht v cu to electron ca nguyn
t cng nh lin h gia cu to electron v cc i lng khc ca ha hc nh
nng lng ion ha s mang li nhiu li ch cho vic ging dy ha hc sau ny.
Hn na, qua kha lun ny chng t c rng Mathematica l mt cng
c lp trnh ton hc khng th thiu khi gii quyt cc bi ton ha hc. S kt hp
hon ho gia phn mm, my tnh, phng th nghim v b no con ngi to
nn ngnh ha hc hin i ngy nay. nc ta, mt xu hng hin i ngy nay l
ng dng cng ngh thng tin vo dy hc ang bng pht mnh m trong nn gio
dc nc nh. Hy vng rng vi kha lun ny, ti s gp phn nh vo phong
tro ny.

KT LUN


36
Qua thi gian tm hiu v thc hin kha lun ny, ti thc hin c
nhng cng vic sau y:
1. Tm hiu v l thuyt ha hc lng t
2. Tm hiu v cch s dng phn mm Mathematica phin bn 6.0
3. Vit chng trnh tnh tng nng lng electron ca nguyn t bng qui tc
gn ng Slater trn c s phn mm Mathematica tm ra cch vit cu hnh
electron hp l ca cc nguyn t h d chu k 3 v tnh nng lng ion ha ca cc
nguyn t nhiu electron chu k 1 v 2
Cc kt qu tnh c cho thy i vi cc nguyn t h d chu k 3, cch vit
cu hnh electron hp l l ...nd (n )s
2
1 ch khng phi l ...(n )s nd
2
1 . Ring
i vi Cr v Cu th cch vit cu hnh electron hp l l nd (n )s
1
1 vi , = 10.
Cc tr nng lng ion ha th nht ca cc nguyn t nhiu electron chu k
1 v 2 tnh c khng sai khc nhiu so vi cc tr nng lng ion ha thc
nghim. y cng l mt thnh cng ln ca s gn ng Slater nu ch n mc
gn ng ban u ca s gn ng ny.
Cc tr nng lng ion ha c th c ca C cng c tnh ton. Tt
nhin, vic tnh ton y s khng tuyt i chnh xc nhng cng mang li
mt nh gi nh tnh v qui lut thay i ca cc gi tr nng lng ion ha c th
trong mt nguyn t.

TI LIU THAM KHO


37
1. Nguyn c Chuy, (1998), Ha Hc i Cng, Nh Xut Bn Gio Dc.
2. Nguyn nh Hu, Nguyn c Chuy, (2003), Nh Xut Bn Gio Dc.
3. Trn Thnh Hu, (2004), Ha Hc i Cng 1 Cu To Cht, Nh Xut
bn i Hc S Phm.
4. Trn Thnh Hu, (2006), T Liu Ha Hc 10, Nh Xut Bn Gio Dc.
5. Lm Ngc Thm, Phm Vn Nhiu, L Kim Long, C S Ha Hc Lng
T, Nh Xut Bn Khoa Hc V K Thut
6. L Xun Trng (Tng Ch bin kim Ch Bin), T Ngc nh L Mu
Quyn Phan Quang Thi (2006), Ha Hc 10 nng cao Nh Xut Bn Gio Dc.
7. Nguyn Xun Trng (Tng Ch bin kim Ch Bin), Nguyn c Chuy
L Mu Quyn L Xun Trng (2006), Ha Hc 10, Nh Xut Bn Gio Dc.
8. http://vi.wikipedia.org/wiki/Cacbon


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