AN ORTHOGONAL ORBITAL MCSCF PLUS CL TREATMENT OF MOLECULAR SYMMETRY-BREAKING .1. THE LOWEST 3B2 AND 3A2 STATES OF CO2

被引：52

作者：

ENGELBRECHT, L

LIU, B

机构：

来源：

JOURNAL OF CHEMICAL PHYSICS | 1983年 / 78卷 / 06期

关键词：

D O I：

10.1063/1.445224

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：3097 / 3106

页数：10

共 10 条

[1]

ELLINGER Y, COMMUNICATION

[2] THEORETICAL STUDIES OF ATMOSPHERIC TRIATOMIC-MOLECULES - NEW ABINITIO RESULTS FOR THE 1-PI-G-1-DELTA-U VERTICAL STATE ORDERING IN CO2 [J].

ENGLAND, WB ;

ERMLER, WC .

JOURNAL OF CHEMICAL PHYSICS, 1979, 70 (04) :1711-1719

[3] AB-INITIO VERTICAL SPECTRA AND LINEAR BENT CORRELATION DIAGRAMS FOR VALENCE STATES OF CO2 AND ITS SINGLY CHARGED IONS [J].

ENGLAND, WB ;

ROSENBERG, BJ ;

FORTUNE, PJ ;

WAHL, AC .

JOURNAL OF CHEMICAL PHYSICS, 1976, 65 (02) :684-691

[4]

HONJOU N, COMMUNICATION

[5]

Jackels C. F., 1976, Journal of Chemical Physics, V64, P2908, DOI 10.1063/1.432552

[6] STRUCTURES AND SPECTRA OF ISOMERS HNCO, HOCN, HONC, AND HCNO FROM ABINITIO QUANTUM-MECHANICAL CALCULATIONS [J].

MCLEAN, AD ;

LOEW, GH ;

BERKOWITZ, DS .

JOURNAL OF MOLECULAR SPECTROSCOPY, 1977, 64 (02) :184-198

[7] DOUBLET STABILITY OF ABINITIO SCF SOLUTIONS FOR ALLYL RADICAL [J].

PALDUS, J ;

VEILLARD, A .

MOLECULAR PHYSICS, 1978, 35 (02) :445-459

[8] ATOMIC HYPERFINE STRUCTURE .2. FIRST-ORDER WAVE FUNCTIONS FOR GROUND STATES OF B,C,N,O, AND F [J].

SCHAEFER, HF ;

KLEMM, RA ;

HARRIS, FE .

PHYSICAL REVIEW, 1969, 181 (01) :137-&

[9] THE GENERALIZED RESONATING VALENCE BOND METHOD - BARRIER HEIGHTS IN THE HF + D AND HCL + D EXCHANGE-REACTIONS [J].

VOTER, AF ;

GODDARD, WA .

JOURNAL OF CHEMICAL PHYSICS, 1981, 75 (07) :3638-3639

[10] A METHOD FOR DESCRIBING RESONANCE BETWEEN GENERALIZED VALENCE BOND WAVEFUNCTIONS [J].

VOTER, AF ;

GODDARD, WA .

CHEMICAL PHYSICS, 1981, 57 (03) :253-259

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