GEOMETRY OPTIMIZATION IN COMPUTATION OF BARRIERS TO INTERNAL ROTATION

被引：179

作者：

STEVENS, RM

机构：

来源：

JOURNAL OF CHEMICAL PHYSICS | 1970年 / 52卷 / 03期

关键词：

D O I：

10.1063/1.1673143

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：

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页码：1397 / &

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[5] COMPUTER PROGRAMS FOR ELECTRONIC WAVE-FUNCTION CALCULATIONS
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[7] AB INITIO CALCULATIONS OF BARRIERS TO INTERNAL ROTATION OF CH3CH3 CH3NH2 CH3OH N2H4 H2O2 AND NH2OH
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[8] CALCULATION OF BARRIER TO INTERNAL ROTATION IN ETHANE
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[9] EVALUATION OF MOLECULAR INTEGRALS BY SOLID SPHERICAL HARMONIC EXPANSIONS
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[J]. JOURNAL OF CHEMICAL PHYSICS, 1962, 37 (02) : 267 - &
[10] CALCULATION OF BARRIER TO INTERNAL ROTATION IN ETHANE WITH IMPROVED EXPONENTIAL WAVEFUNCTIONS
PITZER, RM
[J]. JOURNAL OF CHEMICAL PHYSICS, 1967, 47 (03) : 965 - &