ABINITIO CALCULATION OF SPIN-ORBIT INTERACTION IN POLYATOMIC-MOLECULES USING GAUSSIAN-TYPE WAVEFUNCTIONS

被引：7

作者：

BREULET, J

机构：

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 1981年 / 2卷 / 03期

关键词：

D O I：

10.1002/jcc.540020305

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

引用

收藏

页码：244 / 250

页数：7

相关论文

共 24 条

[1] ABINITIO CALCULATION OF SPIN-ORBIT-COUPLING CONSTANTS FOR GAUSSIAN LOBE AND GAUSSIAN-TYPE WAVE-FUNCTIONS
ABEGG, PW
[J]. MOLECULAR PHYSICS, 1975, 30 (02) : 579 - 596
[2] MICROWAVE-SPECTRUM OF MOLECULAR-OXYGEN IN EXCITED VIBRATIONAL-STATE
AMANO, T
HIROTA, E
[J]. JOURNAL OF MOLECULAR SPECTROSCOPY, 1974, 53 (03) : 346 - 363
[3] BINKLEY JS, 368 IND U QUANT CHEM
[4] SPIN-RESTRICTED OPEN-SHELL SELF-CONSISTENT-FIELD THEORY
DAVIDSON, ER
[J]. CHEMICAL PHYSICS LETTERS, 1973, 21 (03) : 565 - 567
[5] THE 0-0 AND 1-0 BANDS OF THE A(PI-3-I)-X(SIGMA-3-) SYSTEM OF NH
DIXON, RN
[J]. CANADIAN JOURNAL OF PHYSICS, 1959, 37 (10) : 1171 - &
[6] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .I. USE OF GAUSSIAN EXPANSIONS OF SLATER-TYPE ATOMIC ORBITALS
HEHRE, WJ
STEWART, RF
POPLE, JA
[J]. JOURNAL OF CHEMICAL PHYSICS, 1969, 51 (06) : 2657 - +
[7] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .12. FURTHER EXTENSIONS OF GAUSSIAN-TYPE BASIS SETS FOR USE IN MOLECULAR-ORBITAL STUDIES OF ORGANIC-MOLECULES
HEHRE, WJ
DITCHFIELD, R
POPLE, JA
[J]. JOURNAL OF CHEMICAL PHYSICS, 1972, 56 (05) : 2257 - +
[8] EVALUATION OF MOLECULAR SPIN-ORBIT INTEGRALS BY AA GAUSSIAN EXPANSION METHOD
ITO, H
IHAYA, YJ
[J]. MOLECULAR PHYSICS, 1972, 24 (05) : 1103 - &
[9] AB-INITIO EVALUATION OF FINE-STRUCTURE OF OXYGEN MOLECULE
LANGHOFF, SR
[J]. JOURNAL OF CHEMICAL PHYSICS, 1974, 61 (05) : 1708 - 1716
[10] AB-INITIO EVALUATION OF FINE-STRUCTURE AND RADIATIVE LIFETIME OF 3A-2(N-]PI]) STATE OF FORMALDEHYDE
LANGHOFF, SR
DAVIDSON, ER
[J]. JOURNAL OF CHEMICAL PHYSICS, 1976, 64 (11) : 4699 - 4710