Ab-initio calculations of small hydrides including electron correlation : II. Preliminary results for the CH4 ground state

被引：29

作者：

Ahlrichs, R. ^{[1
]}

Kutzelnigg, W. ^{[1
]}

机构：

[1] Univ Gottingen, Lehrstuhl Theoret Chem, D-3400 Gottingen, Germany

来源：

CHEMICAL PHYSICS LETTERS | 1968年 / 1卷 / 13期

关键词：

D O I：

10.1016/0009-2614(68)80109-5

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：

The intrapair correlation energy of the CH4 molecule in its equilibrium configuraiton has been calculated by a method described previously by the authors. A value of -0.022 a.u. per CH-bond has been obtained, corresponding to a total energy of -40.312 a.u. The limit to be obtainable by taking into account the intrapair correlation only is estimated to be -40.385 +/- 0.01 a.u. which leads to an estimate of -0.017 a.u. for the interpair correlation energy between any two CH-bonds.

引用

页码：651 / 654

页数：4

共 27 条

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[27] An ab initio molecular orbital study of the argon hydride molecule-ions, ArH+ and ArD+, at the MP4(SDQ)/6-311++G(3df, 3dp) level.: II.: The changes in bonding MOs during the Born-Oppenheimer stepwise scan of the internuclear potential energy of the Χ1Σ+ ground state of the 40Ar1H+ molecule-ion
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