A CASSCF STUDY OF THE POTENTIAL CURVES FOR THE X1SIGMA+, B1SIGMA+, AND AIPI STATES OF THE BH MOLECULE

被引：64

作者：

JASZUNSKI, M ^{[1
]}

ROOS, BO ^{[1
]}

WIDMARK, PO ^{[1
]}

机构：

[1] CHEM CTR,DEPT PHYS CHEM 2,S-22007 LUND,SWEDEN

来源：

JOURNAL OF CHEMICAL PHYSICS | 1981年 / 75卷 / 01期

关键词：

D O I：

10.1063/1.441781

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：306 / 314

页数：9

共 27 条

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[2] AHLRICHS R, 1975, J CHEM PHYS, V63, P4685, DOI 10.1063/1.431254
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[J]. JOURNAL OF CHEMICAL PHYSICS, 1967, 47 (02) : 614 - &
[8] MODIFIED ATOMS-IN-MOLECULES MODEL FOR PREDICTING DIATOMIC GROUND-AND EXCITED-STATE POTENTIAL-ENERGY CURVES .1. LIH,BEH,AND BH
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[J]. JOURNAL OF CHEMICAL PHYSICS, 1965, 43 (10P1) : 3654 - &
[9] DETERMINATION OF ELECTRONIC GROUND AND SINGLET-STATE WAVEFUNCTIONS OF BH
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[J]. THEORETICA CHIMICA ACTA, 1974, 35 (03): : 173 - 181
[10] USE OF AVERAGE NATURAL ORBITALS FOR CONFIGURATION INTERACTION CALCULATIONS ON BORON-HYDRIDE MOLECULE
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CSIZMADIA, IG
[J]. THEORETICA CHIMICA ACTA, 1973, 30 (03): : 209 - 216

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