BI NGC SN K20 HA HC L THUYT V HA L- HSP H NI

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MC LC

I. L THUYT V HA HC LNG T ........................................................................................... 1
II. PHNG PHP TNH TON ............................................................................................................ 3
A. Phng php c hc phn t MM (Molecular Mechanics) ........................................................ 4
B. Phng php cu trc in t (electronic structure) .................................................................. 7
1. Phng php ab initio (phng php khng kinh nghim) ..................................................... 7
a)

Phng php trng t hp Hartree- fock
.......................................................................... 7
b) Phng php nhiu lon ....................................................................................................... 11
c) Phng php bin phn ....................................................................................................... 14
d) Phng php tng tc cu hnh ........................................................................................ 15
e) Phng php phim hm mt (DFT) ............................................................................. 17
2. Phng php bn thc nghim ................................................................................................. 19
a. CNDO (Complete Neglect of Differential Overlap) ............................................................... 20
b. INDO (Intermediate Neglect of Differential Overlap) ........................................................... 20
c. MINDO (Modified Intermediate Neglect of Differential Overlap) ....................................... 20
d. AM1 (Austin Model 1) .............................................................................................................. 20
e. PM3 (Parametric Model 3) ....................................................................................................... 20
f. ZINDO (Zerners INDO) .......................................................................................................... 20
BI NGC SN K20 HA HC L THUYT V HA L- HSP H NI
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BI IU KIN HA HC LNG T TNH TON
Cu hi :
Trnh by c s l thuyt v b hm c s v nu cc phng php tnh gn ng
trong ha hc lng t.
Tr li:
I. L THUYT V HA HC LNG T
B hm c s l tp hp cc hm AO c s dng trong t hp tuyn tnh cc
obitan nguyn t (LCAO). Ngi ta chia n thnh 3 loi :
- B c s ho tr (valence basic sets): ch gm cc obitan v ho tr.
- B c s ti thiu (minimal basic sets): gm cc obitan thuc v trong v cc
obitan v ho tr
- B c s m rng (extended basic sets): gm b c s ti thiu v thm cc
obitan lp v bn ngoi v ho tr (gi l cc obitan o).
-Trong phng php tnh cu trc electron ngi ta thng dng cc AO n gin
hn nh cc AO kiu Slater (STO: Slater Type Orbitans) v cc AO kiu Gauss
(GTO: Gaussian Type Orbitals). Biu thc cc hm tng ng trong ta cc l:


trong N l hng s chun ho, r = |r
orbital
-R
A
| vi r
orbital
l vect to
obitan, R
A
l to ht nhn nguyn t A, Y
l,m
l hm cu ca nguyn t, v i
din cho tha s m orbital, chng xc nh hm kt qu b nn ( v ln) hay khuch
tn ( v nh). Thy rng khi r0 (r
obitan
=R
A
) th hm

cn

, vy hm GTO khng tho mn ti ht nhn. Khi r th hm GTO gim rt nhanh

so vi hm STO, iu hp l v xc sut c mt electron khi gim rt nhanh ph
hp vi hm gi tr hm GTO .
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Trong to cc, biu thc hm GTO vit dng:

(x, y, z) = N.

vi l
x
, l
y
, l
z
xc nh kiu obitan (v d l
x
+l
y
+l
z
=1 l orbital-p). Mc d hm
GTO c dng gn ging nhau trong 2 h to , nhng vn c im khc nh. C th
l 1 hm GTO-d trong h to cu c 5 hm thnh phn (Y
2,2
, Y
2,1
, Y
2,0
, Y
2,-1
,
Y
2,-2
) nhng tr thnh 6 hm thnh phn trong h to cc (x
2
, y
2
, z
2
, xy, xz,
yz), tuy nhin sau c th bin i thnh 5 hm cu-d v 1 hm-s (x
2
+y
2
+z
2
). Tng
t s c n 10 hm GTO-f trong h to cc. Cng nh phng php MO-
LCAO, c th gii c phng trnh Schrdinger cho h dng hm STO, GTO
ngi ta t hp tuyn tnh cc hm ny v thu c hm GTO-rt gn (CGF: contracted
Gaussian function):

vi a
i
l cc h s rt gn, c chn sao cho hm
CGF
ging hm STO nht,
cn k l bc rt gn.
C 2 cch khc nhau rt gn b hm GTO ban u (PGTO: primitive GTO)
thnh b hm GTO-rt gn l: rt gn tng phn (segmented contraction) v rt gn
ton b (general contraction):
- Rt gn tng phn l t cng mt b h s thch hp, tng nhm cc GTO ban
u (PGTO) ca nguyn t t hp thnh tng phn nh ca hm GTO rt gn (CGF) cho
n khi ht cc hm GTO ban u (y l phng php c nht c s dng).
- Rt gn ton b l tt c cc GTO ban u ca nguyn t cng vi 1 momen gc
c t hp ng thi to thnh hm rt gon CGF, vi cc h s rt gn khc nhau ta
c cc hm CGF khc nhau.
- Khai trin cc cch t hp trn chng ta thu c rt nhiu b hm c s rt
gn khc nhau c dng xy dng l thuyt hoc chng trnh tnh. y chng
ta gii thiu b hm c s thng c s dng nht l b hm c s kiu Pople
+ B c s STO-nG: t hp hm STO vi n-hm PGTO, vi n=26.
Nhng thc t n > 3 thy kt qu rt t thay i so vi ban u, do b hm
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c s dng rng ri nht l STO-3G.
+ B c s k-nlmG: y l b hm c Pople v cc cng s thit k.
-Vi k l s hm PGTO dng lm orbital li, b s nlm va ch s hm orbital
v ho tr c phn chia thnh, va ch s hm PGTO c s dng t hp. Nu ch
c 2 s nl sau du gch ngang l ho tr phn i, nu 3 s nlm l ho tr chia 3 ln.
- Hm 3-21G l b c s ho tr phn i, ngha l obitan li c rt gn t 3
hm PGTO, orbital v ho tr c rt gn t 2 hm PGTO, bn ngoi v ho tr c
i din bi 1 hm PGTO.
- 6-31G cng l b c s ho tr phn i, obitan li c rt gn t 6 hm
PGTO, lp v ho tr c rt gn t 3 hm PGTO, lp ngoi v ho tr c i din
bi 1 hm PGTO.
- 6-311G l b c s ho tr chia 3, obitan li rt gn t 6 hm PGTO v v ho
tr c phn thnh 3 hm, i din ln lt bi 3, 1 v 1 hm PGTO.
-Mi b hm li c th thm hm khuch tn hoc hm phn cc. Hm khuch tn
thng l hm s- v hm p- t trc ch G, k hiu bng du + hoc ++, du + th
nht ch ra rng thm 1 b hm khuch tn s- v p- trn cc nguyn t nng, du + th
hai ch ra thm hm khuch tn s- cho nguyn t H. Hm phn cc c ch ra sau
ch G, k hiu bng ch thng (hoc du * v **). V d: 6-31+G(d) l hm phn cc
kiu d c thm cho cc phn t nng.
-B hm tiu chun ln nht kiu Pople l 6-311++G(3df,3pd). Du * c s
dng khi b hm ch dng hm phn cc, tc l 6-31G* ging vi 6-31G(d),6-31G**
ging vi 6-31G(d,p).
II. PHNG PHP TNH TON
Phng php ho hc tnh ton m phng cc cu trc v phn ng ho hc bng
s da vo nhng nh lut ca vt l. N gip chng ta nghin cu cc hin tng bng
cc tnh ton trn my tnh thay cho vic kho st thc nghim. C th ni rng ho hc
tnh ton khng i hi s chun b mu, k thut phn tch, c lp; khng cn quang ph
k hoc bt c s o lng vt l no. Mt vi phng php c th c s dng xy
dng m hnh khng nhng cho cc phn t n nh m cn cho c nhng sn phm
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trung gian c thi gian sng ngn, khng n nh, ngay c nhng trng thi chuyn di.
Theo cch ny, chng ta s c c nhng thng tin v phn t, qu trnh phn ng m
chng ta khng th thu c t vic quan st. Do , phng php ho hc tnh ton va
l mt lnh vc nghin cu c lp va b sung cho nhng nghin cu thc nghim cho
nhng nh ha hc, vt l hc, quang ph hc...
Ho hc tnh ton c hai phng php ph bin :
(1) C hc phn t v
(2) l thuyt cu trc in t.
C hai u thc hin nhng loi tnh ton ging nhau: Tnh nng lng ca phn
t ring l v nhng tnh cht lin quan; thc hin ti u ha cu trc; tnh ton tn s
dao ng phn t.
A. Phng php c hc phn t MM (Molecular Mechanics)
Phng php c hc phn t MM s dng nhng nh lut vt l c in d
on cc tnh cht v cu trc phn t. C nhiu phng php c hc phn t ty thuc
vo trng lc ca n. Phng php ny c s dng trong cc chng trnh my tnh
nh MM3, HyperChem, Quanta, Sybyl v Alchemy. C nhiu phng php c hc phn
t khc nhau. Mi phng php c c trng bi trng lc ring ca n.
Tnh ton bng phng php c hc phn t MM khng quan tm cc in t
trong h phn t, m cc tnh ton ny c thc hin da vo s tng tc gia cc ht
nhn. Cc hiu ng do in t c th hin thng qua cc trng lc. Mt trng lc
bao gm cc thnh phn sau :
Mt tp hp cc phng trnh nh ngha th nng ca mt phn t bin i
nh th no theo v tr ca cc nguyn t trong h.
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Mt chui cc mu nguyn t xc nh cc c trng ca mt nguyn t trong mt
iu kin ha hc ring bit no . Mu nguyn t quy nh nhng c trng v tnh
cht khc nhau i vi mt nguyn t ph thuc vo mi trng ca n. V d, mt
nguyn t carbon trong nhm carbonyl (C=O) c xem l khc vi nguyn t carbon
lin kt vi ba nguyn t hydro. Mu nguyn t ph thuc vo s lai ha, in tch v
loi ca ca cc nguyn t lin kt vi n.
Mt hoc nhiu tp hp cc thng s m chng c nhim v lm cho khp (fit)
cc phng trnh v mu nguyn t vi cc d liu thc nghim. Cc tp hp thng s
xc nh cc hng s lc m chng l cc gi tr c s dng trong cc phng trnh
lin kt cc c trng nguyn t vi cc thnh phn nng lng v cc d liu cu trc
nh di lin kt v gc lin kt.
Phng php c hc phn t MM l phng php bn c in hay cn gi l
phng php kinh nghim, da trn trng lc c tham s ha m khng phi l hm
sng v cc vn o phn t. Phng trnh ca phng php MM c bn cht c in v
trng lc nhn chung c xc nh t cc d liu ph. Tuy nhin cc d liu nhn c
t cc tnh ton ab anitio cng c th s dng cho phng php ny. Phng php MM l
phng php tnh ton rt nhanh v s dng tt cho vic ti u ha hnh hc, c bit l
cc phn t ln, cc nucleotide, protein,..m cc phng php ab anitio hay cc phng
php bn kinh nghim khc khng th thc hin c.
Cc hng s lc trong phng php MM xc nh c t o hm bc hai ca
chui Taylor khai trin th nng V xung quanh v tr cn bng:
BI NGC SN K20 HA HC L THUYT V HA L- HSP H NI
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+
|
|
.
|

\
|
c c
c
+
|
|
.
|

\
|
c
c
+ =
i j , i
j i
j i
i
i
... q q
q
V
q
q
V
V V
0
2
0
0
2
1

y {q
i
} l cc ta v tr. Trong phng trnh, o hm bc 1 bng 0 v V
0

c chn ty , thng thng c chn l 0. V vy:

+
|
|
.
|

\
|
c c c
c
+
|
|
.
|

\
|
c c
c
=
j , i k , j , i
k j i
k j i
j i
j i
... q q q
q q q
V
q q
q
V
V
0
3
0
2
6
1
2
1

{q
i
} c chn nh l s chuyn dch so vi mt v tr i chng. q
i
= (r-r
0
), (|-
|
0
), (-
0
)ng vi lin kt, gc lin kt v gc xon trong phn t. Vi cc m hnh
n gin khai trin c ngt n bc hai. Tuy vy vi kh nng ca my tnh ngy nay
khai trin n cc s hng bc bn l ph bin v cc tnh ton tr nn chnh xc hn
nhiu.
Th nng ca h l tng ca tt c cc loi tng tc bao gm c nhng tng tc
cong kiu bt cho v cc phn t khng nm trn ng cho (i=j).
... ) , r ( V ) ( V ) ( V ) r ( V V
total
+ + u + | + =
Vi chuyn ng vn, thng thng th nng V(u) c tnh theo khai trin chui
Fourier.
{ }

+ + + + + + = ... ) cos3 (1 V ) cos2 (1 V ) cos (1 V

2
1
V((
i 3i i 2i i 1i

y, V
ki
c xc nh t cc d liu ph khc nhau c th m t tt ni ng
lc ca h (internal strain).
Phng php c hc phn t MM ph hp vi nhng h ln cha hng ngn
nguyn t. Tuy nhin, n cng c mt s hn ch nh :
Mi mt trng lc ch thu c kt qu tt i vi mt gii hn cc phn t.
Khng c trng lc tng qut cho tt c cc h phn t.
- Vic b qua cc in t lm cho phng php c hc phn t khng th th
hin c nhng tnh cht ha hc do in t to nn, chng hn nh chng khng th
BI NGC SN K20 HA HC L THUYT V HA L- HSP H NI
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m t qu trnh to lin kt hay ph v lin kt.
B. Phng php cu trc in t (electronic structure)
- gii gn ng phng trnh Schrdinger, cc phng php khc nhau c
a ra da trn phng trnh Roothaan, tt c gii quyt vn th nng tng tc
gia cc in t vi nhau trn c s cc phng trnh cha tch phn Coulomb v cc
tch phn xen ph gia cc electron. Hin nay c ba nhm phng php tnh gn ng
khc nhau:
- Phng php ab initio (phng php khng kinh nghim): CI, CISD,
QCISD(T), MP
n
(n = 2-4)
-Phng php l thuyt hm mt (DFT)
-Phng php bn kinh nghim s dng cc tham s thc nghim: CNDO,
NDDO, MINDO, AM1, PM3, ZINDO
1. Phng php ab initio (phng php khng kinh nghim)
Hin nay phng php ny c coi l phng php chnh xc nht, phng
php ny s dng cc tham s l thuyt ban u ca ht v thc hin tnh tt c cc giai
on c tnh ca tt c cc in t i vi phng trnh Schrdinger. Cc b hm c
s c s dng cng cc phng php trong cc tnh ton ab initio c dng Gauss:

y c
i
l h s gin n orbital phn t. Cc hm c s
1
,,
N
cng c chn
l hm chun ha.
Cc phng php chnh c dng hin nay:
a.Phng php trng t hp Hartree- fock .
y l mt phng php gn ng tnh cho h trng thi dng ca nguyn
t, phn t, ng thi gii thch cho cc s liu thc nghim ca s tn x electron
trn nguyn t, c Hartree v Fock a ra nm 1928 v 1930.
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Phng php ny da trn quan nim vt l v trng th hiu dng trung bnh
i vi mi electron c hp bi th ht ca ht nhn v th y trung bnh ha do tt
c cc electron khc sinh ra (gi l trng t hp.
Xt h c N = 2n electron (h v kn), ton t Halmiton y ca h l:


C th chia
el
c th chia thnh ton t 1 e H
1
v ton t 2e H
2
:

Dng y ca hm sng h N = 2n electron l:

Trong N l tha s chun ha, P l ton t hon v (i ch tng cp e),
biu thc trong ngoc {} l ng cho chnh ca nh thc Slater. Da vo iu kin
chun ha tnh c N=(2n!)
1/2
.
Vit di dng hm obitan spin ta c:

Theo nguyn l khng phn bit cc ht ng nht, ta suy ra khi i ch 2
electron bt k trong h th trng thi mi ca h phi ging ht trng thi ban u v
mt vt l. T thy rng hm ton phn (k c spin) ca h N s c tnh cht i
xng hoc phn xng khi hon v 1 cp ht bt k.
Thc nghim cho bit rng hm ton phn l hm phn xng i vi ht
electron, proton, notron v cc ht c spin na nguyn khc, cc ht ny tun theo
BI NGC SN K20 HA HC L THUYT V HA L- HSP H NI
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thng k lng t Fecmi-Dirac nn gi l cc ht fermion.
(q
1
,q
2
)= -(q
2
,q
1
)
Hm ton phn l i xng i vi cc ht -mezon, K-mezon, photon v cc
ht c spin nguyn khc, cc ht ny tun theo phn b thng k lng t Bonzman-
Anhstanh, nn gi l cc ht bozon.

S dng nguyn l khng phn bit cc ht ng nht v tnh cht phn xng
ca hm ton phn, ta thu c hm sng vit di dng nh thc Slater . Ngi ta
vit ngn gn hm sng di dng biu thc cha cc s hng ng cho chnh ca
cc nh thc Slater nh sau:

Ch rng hm 1 nh thc dng trn ch c th l hm sng electron ton phn
tt nht cho h chn electron (N=2n) v c v kn. i vi h c v khng kn th phi
m t h bng nhiu nh thc Slater.
Phng trnh Schrdinger cho h N=2n electron

Nhn tri phng trnh trn vi
*
, ta c:

Khai trin cc biu thc nng lng 1 electron
1
, nng lng 2 electron
2
theo cc
biu thc ton t H

1
v H

2
trn, p dng nguyn l bin phn ta c:

Trong : H
ii
l tch phn 1 electron c trng cho nng lng ca 1 e chuyn ng trong
trng lc ht nhn trn tri (tc l trong trng khng c e no khc) v

BI NGC SN K20 HA HC L THUYT V HA L- HSP H NI
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J
ij
l tch phn culong, biu din nng lng y gia 2 mt e ca electron th nht v
electron th 2 khi chng phn b vo cc obitan I,j khc nhau:

K
j
l tch phn trao i, biu din nng lng ca s tng tc gia cc electron c spin
song song trn 2 obitan khc nhau

t nng lng ca 1 electron trong MO th i l


Gi tr (
i
) chnh l nng lng ti thiu cn tch 1 electron ra khi MO th i ,
chnh l biu thc ca nng lng ion ha Koopmans (1943), t ngi ta a ra
khi nim nng lng ion ha phn t.
Thc hin cc bin i cn thit c th so snh vi
el
, ta c:

el
= 2

Nh vy nng lng ca h 2 electron bng tng nng lng ca N electron tr i s
hng 2 electron.
a vo hm nhn t Lagranger:
G =
el
2

Vi S
ij
=

chnh l tch phn ph cn

ij
l hng s.
Thay biu thc ca
el
vo biu thc ca G, ri p dng nguyn l bin phn i vi hm
G ta c:
[

Trong

c gi l ton t Hartree- Fock.

BI NGC SN K20 HA HC L THUYT V HA L- HSP H NI
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0
J
j
l th tnh in trung bnh ca 2 electron trong obitan
j
.



K
j
l th trao i, n khng c biu thc c th nhng n c tnh cht:




Cho ha ma trn ca biu thc trn bng unita thu c:

y chnh l phng trnh Hartree Fock ni ting, xc nh c hm obitan spin
tt nht. V thc cht phng trnh Hartree Fock thay th bi ton nhiu e phc tp
bng bi ton 1 e, trong cc tng tc y c x l mt cch trung bnh. gii
c phng trnh ny ta phi dng phng php lp, phng php ny c gi l
phng php trng t hp Hartree Fock.


b. Phng php nhiu lon
Phng php nhiu lon bt ngun t bi ton thin vn, tnh qu o ca cc hnh
tinh. Trong ha hc lng t c th gii thich chnh xc cc bi ton th thng thng
ngi ta phi b qua cc thnh phn nh tron ton t Haminton. Sau s tnh gn ng
cc hiu chnh cn thit bng mt phng php l phng php nhiu lon. L
thuyt nhiu lon c p dng cho 2 loi bi ton l: bi ton dng v bi ton khng
dng.
Xt l thuyt nhiu lon cho bi ton dng khng suy bin. Phng trnh Srodingo l:

n
= E
n
.
Theo gi thit vi

l ton t Haminton ca bi ton no c gii, gi l ton t

khng nhiu lon, th ch khc vi

rt t nn ta c th vit:
BI NGC SN K20 HA HC L THUYT V HA L- HSP H NI
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=

Vi W l ton t nhiu lon v l mt hng s rt b. Khi ta c :
(

Gi s phng trnh tr ring :

(1.52)c th gii chnh xc c t

ta c th tm c

. Gi tr ca n c gi l s gn ng cp 0.


BI NGC SN K20 HA HC L THUYT V HA L- HSP H NI
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BI NGC SN K20 HA HC L THUYT V HA L- HSP H NI
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c.Phng php bin phn









BI NGC SN K20 HA HC L THUYT V HA L- HSP H NI
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d. Phng php tng tc cu hnh





BI NGC SN K20 HA HC L THUYT V HA L- HSP H NI
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Hnh 1: a) Hm sng trng thi c bn; b) Hm sng kch thch n;
c) Hm sng kch thch i.
Vic gii phng trnh Srodingo c s dng hm sng tng tc cu hnh c gi l
phng php tng tc cu hnh. Phng php ny c ng dng tt khi xt h v h
v trng thi kch thch ca h lng t.
e. Phng php phim hm mt (DFT)




BI NGC SN K20 HA HC L THUYT V HA L- HSP H NI
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Phng php DFT D3LYP l 1 phng php c nng lng trao i chnh xc c
tnh theo cng thc:



2.Phng php bn thc nghim
Cc phng thc tnh ton bn thc nghim, chng hn nh AM1, ZINDO/1,
ZINDO/s, MINDO/3, PM3,...c s dng trong cc b phn mm MOPAC, AMPAC,
HyperChem v Gaussian. Cc phng thc ny s dng cc thng s c rt ra t
cc d liu thc nghim nhm n gin ho vic tnh ton. Phng thc ny thc hin
tng i nhanh, cung cp nhng kt qu nh lng c th chp nhn c v nhng d
on nh lng kh chnh xc v nng lng v cu trc cho h trong iu kin l cc
thng s ph hp tt vi h kho st. gim kh khn trong tnh ton, cc phng php
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bn thc nghim khc nhau c a ra:
- Thay th tch phn a tm bng tch phn t tm.
- Thay cc tch phn v cc i lng vt l trong phng trnh lng t
bng cc tham s thc nghim.
- Cc phng php bn thc nghim thng dng :
1. CNDO (Complete Neglect of Differential Overlap)
Phng php ny da trn phng php ZDO b qua hon ton s xen ph vi
phn. y l phng php kinh nghim n gin nht, tnh theo gii thut trng t
hp, c dng tnh ton cc tnh cht in t trng thi c bn.
2. INDO (Intermediate Neglect of Differential Overlap)
Phng php b qua s xen ph trung gian vi phn, c s dng tnh ton
cu to lp electron v mt spin ca cc phn t thun t c electron c thn.
3.MINDO (Modified Intermediate Neglect of Differential Overlap)
Qu trnh tnh ton ca phng php ny thc hin theo thut ton trng t
hp, phng php ny tnh tch phn y 2 tm theo cng thc ca Klopmaan.
Phng php ny p dng tnh ton di lin kt, nhit to thnh, hng s lc v
th ion ha i vi cc hp cht hu c.
4. AM1 (Austin Model 1)
Phng php ny c ci tin t phng php MNDO p dng cho cc nguyn
t thuc chu k th nht, th 2 v th 3 ca bng h thng tun hon tr kim loi
chuyn tip. Phng php s dng thut ton trng t hp. Phng php c nhiu u
im tnh ton cc tnh cht phn t, ti u ha hnh hc, nng lng ton phn v nhit
to thnh.
5 .PM3 (Parametric Model 3)
Phng php PM3 s dng thut ton trng t hp, tng t phng php
AM1 vi tt c tham s ti u y , v ngha n c mt tp tham s tt nht p dng
cho nhiu nhm nguyn t thuc nhm chnh, tr kim loi chuyn tip.
6. ZINDO (Zerners INDO)
BI NGC SN K20 HA HC L THUYT V HA L- HSP H NI
2

Phng php ZINDO ci tin t phng php CNDO v INDO, phng php
cng s dng thut ton trng t hp, c th p dng cho hu ht cc hp cht
sinh hc, cc cht c kim v cc cht hu c. Thut ton ca ZINDO c tham
s ha cho nhiu nguyn t thuc chu k mt, hai v ba v c th m rng cho nhiu
hp cht.