ANALYTIC ENERGY 2ND DERIVATIVES FOR 2-CONFIGURATION SELF-CONSISTENT-FIELD WAVE-FUNCTIONS - APPLICATION TO TWISTED ETHYLENE AND TO THE TRIMETHYLENE DIRADICAL

被引：94

作者：

YAMAGUCHI, Y ^{[1
]}

OSAMURA, Y ^{[1
]}

SCHAEFER, HF ^{[1
]}

机构：

[1] UNIV CALIF BERKELEY,DEPT CHEM,BERKELEY,CA 94720

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1983年 / 105卷 / 26期

关键词：

D O I：

10.1021/ja00364a004

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

引用

页码：7506 / 7511

页数：6

共 32 条

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[7] GAUSSIAN BASIS FUNCTIONS FOR USE IN MOLECULAR CALCULATIONS .1. CONTRACTION OF (9S5P) ATOMIC BASIS SETS FOR FIRST-ROW ATOMS
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[8] GAJEWSKI JJ, 1981, HYDROCARBON THERMAL, P27
[9] GRADIENT TECHNIQUES FOR OPEN-SHELL RESTRICTED HARTREE-FOCK AND MULTICONFIGURATION SELF-CONSISTENT-FIELD METHODS
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[10] EFFECTS OF THROUGH-BOND AND THROUGH-SPACE INTERACTIONS ON SINGLET TRIPLET ENERGY GAPS IN LOCALIZED BIRADICALS
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[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1983, 105 (02) : 284 - 290

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