SELECTION OF TERMS FOR A CI WAVEFUNCTION TO PRESERVE POTENTIAL SURFACE FEATURES

被引：34

作者：

RAFFENETTI, RC

HSU, K

SHAVITT, I

机构：

[1] BATTELLE MEM INST,COLUMBUS,OH 43201

[2] NASA,LANGLEY RES CTR,INST COMP APPL SCI & ENGN,HAMPTON,VA 23665

[3] OHIO STATE UNIV,COLUMBUS,OH 43210

来源：

THEORETICA CHIMICA ACTA | 1977年 / 45卷 / 01期

关键词：

D O I：

10.1007/BF00551456

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：33 / 44

页数：12

共 14 条

[1] ACCURATE AB-INITIO CALCULATION OF BEH MOLECULE .1. X 2SIGMA+ AND A 2PI STATES [J].

BAGUS, PS ;

MOSER, CM ;

GOETHALS, P ;

VERHAEGEN, G .

JOURNAL OF CHEMICAL PHYSICS, 1973, 58 (05) :1886-1897

[2] STUDIES IN CONFIGURATION INTERACTION - FIRST-ROW DIATOMIC HYDRIDES [J].

BENDER, CF ;

DAVIDSON, ER .

PHYSICAL REVIEW, 1969, 183 (01) :23-&

[3]

BROWN RE, 1967, THESIS INDIANA U

[4] ENERGY EXTRAPOLATION IN CI CALCULATIONS [J].

BUENKER, RJ ;

PEYERIMHOFF, SD .

THEORETICA CHIMICA ACTA, 1975, 39 (03) :217-228

[5] ELECTRONIC WAVE FUNCTIONS FOR ATOMS .I. GROUND STATE OF BE [J].

BUNGE, CF .

PHYSICAL REVIEW, 1968, 168 (01) :92-&

[6]

Gershgorn Z., 1968, INT J QUANTUM CHEM, V2, P751

[7] CONFIGURATION INTERACTION STUDIES OF GROUND AND EXCITED STATES OF POLYATOMIC MOLECULES .2. ELECTRONIC STATES AND SPECTRUM OF PYRAZINE [J].

HACKMEYER, M ;

WHITTEN, JL .

JOURNAL OF CHEMICAL PHYSICS, 1971, 54 (09) :3739-+

[8]

HSU K, TO BE PUBLISHED

[9] CLASSIFICATION OF CONFIGURATIONS AND DETERMINATION OF INTERACTING AND NONINTERACTING SPACES IN CONFIGURATION INTERACTION [J].

MCLEAN, AD ;

LIU, B .

JOURNAL OF CHEMICAL PHYSICS, 1973, 58 (03) :1066-1078

[10]

Pipano A., 1968, INT J QUANTUM CHERN, V2, P741, DOI [10.1002/qua.560020602, DOI 10.1002/QUA.560020602]

← 1 2 →