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
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.
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收藏
页码:651 / 654
页数:4
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