CALCULATION OF MOLECULAR GEOMETRIES AND FORCE CONSTANTS FROM CNDO WAVEFUNCTIONS BY FORCE METHOD

被引：129

作者：

PULAY, P

TOROK, F

机构：

[1] HUNGARIAN ACAD SCI,RES GRP INORG CHEM,BUDAPEST,HUNGARY

[2] EOTVOS LORAND UNIV,DEPT GEN & INORG CHEM,BUDAPEST,HUNGARY

来源：

MOLECULAR PHYSICS | 1973年 / 25卷 / 05期

关键词：

D O I：

10.1080/00268977300100991

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

引用

收藏

页码：1153 / 1161

页数：9

相关论文

共 15 条

[1] Bratoz S., 1958, COLLOQ INT CENTRE NA, V82, P287
[2] THE CALCULATION OF FORCE CONSTANTS AND NORMAL COORDINATES .4. XH4 AND XH3 MOLECULES
DUNCAN, JL
MILLS, IM
[J]. SPECTROCHIMICA ACTA, 1964, 20 (03): : 523 - 546
[3] FORCE CONSTANTS AND DIPOLE-MOMENT DERIVATIVES OF MOLECULES FROM PERTURBED HARTREE-FOCK CALCULATIONS .2. APPLICATIONS TO LIMITED BASIS-SET SCF-MO WAVEFUNCTIONS
GERRATT, J
MILLS, IM
[J]. JOURNAL OF CHEMICAL PHYSICS, 1968, 49 (04) : 1730 - &
[4] FORCE CONSTANTS AND DIPOLE-MOMENT DERIVATIVES OF MOLECULES FROM PERTURBED HARTREE-FOCK CALCULATIONS .I.
GERRATT, J
MILLS, IM
[J]. JOURNAL OF CHEMICAL PHYSICS, 1968, 49 (04) : 1719 - &
[5] RAPID GEOMETRY OPTIMIZATION FOR SEMI-EMPIRICAL MOLECULAR ORBITAL METHODS
MCIVER, JW
KOMORNICKI, A
[J]. CHEMICAL PHYSICS LETTERS, 1971, 10 (03) : 303 - +
[6] NEAR-HARTREE-FOCK CALCULATIONS OF FORCE CONSTANTS AND DIPOLE-MOMENT DERIVATIVES IN METHANE
MEYER, W
PULAY, P
[J]. JOURNAL OF CHEMICAL PHYSICS, 1972, 56 (05) : 2109 - &
[7] NYGAARD L, 1969, J MOL STRUCT, V3, P491
[8] APPROXIMATE SELF-CONSISTENT MOLECULAR ORBITAL THEORY .3. CNDO RESULTS FOR AB2 AND AB3 SYSTEMS
POPLE, JA
SEGAL, GA
[J]. JOURNAL OF CHEMICAL PHYSICS, 1966, 44 (09) : 3289 - &
[9] POPLE JA, 1970, APPROXIMATE MOLECULA
[10] AB-INITIO CALCULATION OF FORCE CONSTANTS AND EQUILIBRIUM GEOMETRIES .3. SECOND-ROW HYDRIDES
PULAY, P
[J]. MOLECULAR PHYSICS, 1971, 21 (02) : 329 - &