MCSCF WAVE-FUNCTIONS FOR EXCITED-STATES OF POLAR-MOLECULES - APPLICATION TO BEO

被引：38

作者：

BAUSCHLICHER, CW ^{[1
]}

YARKONY, DR ^{[1
]}

机构：

[1] JOHNS HOPKINS UNIV,DEPT CHEM,BALTIMORE,MD 21218

来源：

JOURNAL OF CHEMICAL PHYSICS | 1980年 / 72卷 / 02期

关键词：

D O I：

10.1063/1.439255

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

页码：1138 / 1144

页数：7

共 43 条

[1] STATISTICAL AND DYNAMICAL INFLUENCES ON ELECTRONIC BRANCHING IN REACTIONS OF GROUND-STATE AND EXCITED-STATE ALKALINE-EARTH ATOMS WITH MOLECULAR OXIDANTS [J].

ALEXANDER, MH ;

DAGDIGIAN, PJ .

CHEMICAL PHYSICS, 1978, 33 (01) :13-25

[2] MULTICONFIGURATION WAVEFUNCTIONS FOR EXCITED-STATES - SELECTION OF OPTIMAL CONFIGURATIONS - B1SIGMA+ AND D1SIGMA+ STATES OF NH [J].

BANERJEE, A ;

GREIN, F .

JOURNAL OF CHEMICAL PHYSICS, 1977, 66 (03) :1054-1062

[3] CONVERGENCE BEHAVIOR OF SOME MULTICONFIGURATION METHODS [J].

BANERJEE, A ;

GREIN, F .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1976, 10 (01) :123-134

[4]

BANERJEE A, 1975, INT J QUANTUM CHEM S, V9, P147

[5] ELECTRONIC-STRUCTURE OF CAO .1. [J].

BAUSCHLICHER, CW ;

YARKONY, DR .

JOURNAL OF CHEMICAL PHYSICS, 1978, 68 (09) :3990-3997

[6] ELECTRONIC-STRUCTURE OF 2(A-1)-A-1 STATE OF METHYLENE [J].

BAUSCHLICHER, CW ;

YARKONY, DR .

JOURNAL OF CHEMICAL PHYSICS, 1978, 69 (08) :3875-3877

[7]

BAUSCHLICHER CW, UNPUBLISHED

[8] NATURAL ORBITAL BASED ENERGY CALCULATION FOR HELIUM HYDRIDE AND LITHIUM HYDRIDE [J].

BENDER, CF ;

DAVIDSON, ER .

JOURNAL OF PHYSICAL CHEMISTRY, 1966, 70 (08) :2675-&

[9] ELECTRONIC STRUCTURE AND LOW-LYING TRIPLET STATES OF CAO [J].

CARLSON, KD ;

KAISER, K ;

MOSER, C ;

WAHL, AC .

JOURNAL OF CHEMICAL PHYSICS, 1970, 52 (09) :4678-&

[10] GENERALIZED BRILLOUIN THEOREM MULTICONFIGURATION METHOD FOR EXCITED-STATES [J].

CHANG, TC ;

SCHWARZ, WHE .

THEORETICA CHIMICA ACTA, 1977, 44 (01) :45-59

← 1 2 3 4 5 →