MCSCF CALCULATIONS FOR 6 STATES OF NAH

被引：89

作者：

SACHS, ES

HINZE, J

SABELLI, NH

机构：

[1] UNIV CHICAGO,DEPT CHEM,CHICAGO,IL 60637

[2] UNIV ILLINOIS,COMP CTR,CHICAGO,IL 60680

来源：

JOURNAL OF CHEMICAL PHYSICS | 1975年 / 62卷 / 09期

关键词：

D O I：

10.1063/1.430989

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：3367 / 3376

页数：10

相关论文

共 19 条

[1] CADE PE, 1967, J CHEM PHYS, V47, P649, DOI 10.1063/1.1711939
[2] ELECTRIC DIPOLE MOMENT FOR FIRST- AND 2ND-ROW DIATOMIC HYDRIDE MOLECULES AH
CADE, PE
HUO, WM
[J]. JOURNAL OF CHEMICAL PHYSICS, 1966, 45 (03) : 1063 - &
[3] AB INITIO COMPUTATIONS IN ATOMS AND MOLECULES
CLEMENTI, E
[J]. IBM JOURNAL OF RESEARCH AND DEVELOPMENT, 1965, 9 (01) : 2 - &
[4] EXTENDED HARTREE-FOCK WAVEFUNCTIONS - GENERAL THEORY OF OPTIMIZED-VALENCE CONFIGURATIONS AND ITS APPLICATION TO DIATOMIC MOLECULES
DAS, G
WAHL, AC
[J]. JOURNAL OF CHEMICAL PHYSICS, 1967, 47 (08) : 2934 - &
[5] EXTENDED HARTREE-FOCK WAVENFUNCTIONS - OPTIMIZED VALENCE CONFIGURATIONS FOR H2 AND LI2 OPTIMIZED DOUBLE CONFIGURATIONS FOR F2
DAS, G
WAHL, AC
[J]. JOURNAL OF CHEMICAL PHYSICS, 1966, 44 (01) : 87 - &
[6] LIH POTENTIAL CURVES AND WAVEFUNCTIONS FOR X1SIGMA+, A1SIGMA+, B1PI,3SIGMA+, AND 3PI
DOCKEN, KK
HINZE, J
[J]. JOURNAL OF CHEMICAL PHYSICS, 1972, 57 (11) : 4928 - &
[7] LIH PROPERTIES, ROTATION-VIBRATIONAL ANALYSIS, AND TRANSITION MOMENTS FOR X1SIGMA+, A1SIGMA+, B1PI, 3SIGMA+, AND 3PI
DOCKEN, KK
HINZE, J
[J]. JOURNAL OF CHEMICAL PHYSICS, 1972, 57 (11) : 4936 - &
[8] Gaydon A. G., 1953, DISSOCIATION ENERGIE
[9] Grimaldi F., 1968, S FARADAY SOC, V2, P59
[10] MC-SCF .1. MULTI-CONFIGURATION SELF-CONSISTENT-FIELD METHOD
HINZE, J
[J]. JOURNAL OF CHEMICAL PHYSICS, 1973, 59 (12) : 6424 - 6432