ACCURATE ABINITIO PREDICTION OF MOLECULAR GEOMETRIES AND SPECTROSCOPIC CONSTANTS, USING SCF AND MP2 ENERGY DERIVATIVES

被引：82

作者：

HANDY, NC

GAW, JF

SIMANDIRAS, ED

机构：

来源：

JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS II | 1987年 / 83卷

关键词：

D O I：

10.1039/f29878301577

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

引用

页码：1577 / 1593

页数：17

共 93 条

[41] Hehre W. J., 1986, AB INITIO MOL ORBITA
[42] MOLECULAR HESSIANS FOR LARGE-SCALE MCSCF WAVE-FUNCTIONS
HELGAKER, TU
ALMLOF, J
JENSEN, HJA
JORGENSEN, P
[J]. JOURNAL OF CHEMICAL PHYSICS, 1986, 84 (11) : 6266 - 6279
[43] Herzberg G., 1945, INFRARED RAMAN SPECT
[44] ABINITIO CALCULATIONS OF VIBRATIONAL-SPECTRA AND THEIR USE IN THE IDENTIFICATION OF UNUSUAL MOLECULES
HESS, BA
SCHAAD, LJ
CARSKY, P
ZAHRADNIK, R
[J]. CHEMICAL REVIEWS, 1986, 86 (04) : 709 - 730
[45] HILLER RE, 1960, J MOL SPECTROSC, V5, P24
[46] ANHARMONIC FORCE CONSTANT CALCULATIONS
HOY, AR
MILLS, IM
STREY, G
[J]. MOLECULAR PHYSICS, 1972, 24 (06) : 1265 - 1290
[47] GAUSSIAN-TYPE FUNCTIONS FOR POLYATOMIC SYSTEMS .I.
HUZINAGA, S
[J]. JOURNAL OF CHEMICAL PHYSICS, 1965, 42 (04) : 1293 - &
[48] JENSEN HJA, 1984, CHEM PHYS LETT, V110, P140, DOI 10.1016/0009-2614(84)80163-3
[49] JORGENSEN P, 1986, NATO ASI SERIES, V166
[50] KING HF, 1986, NATO ADV SCI INST C, V166, P207