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
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 [J].
CADE, PE ;
HUO, WM .
JOURNAL OF CHEMICAL PHYSICS, 1966, 45 (03) :1063-&
[3]   AB INITIO COMPUTATIONS IN ATOMS AND MOLECULES [J].
CLEMENTI, E .
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 [J].
DAS, G ;
WAHL, AC .
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 [J].
DAS, G ;
WAHL, AC .
JOURNAL OF CHEMICAL PHYSICS, 1966, 44 (01) :87-&
[6]   LIH POTENTIAL CURVES AND WAVEFUNCTIONS FOR X1SIGMA+, A1SIGMA+, B1PI,3SIGMA+, AND 3PI [J].
DOCKEN, KK ;
HINZE, 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 [J].
DOCKEN, KK ;
HINZE, 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 [J].
HINZE, J .
JOURNAL OF CHEMICAL PHYSICS, 1973, 59 (12) :6424-6432