✦ LIBER ✦

Ab-Initio Calculations of Small Hydrides including electron correlation: II. Preliminary results for the CH4 ground state

✍ Scribed by R. Ahlrichs; W. Kutzelnigg

Publisher: Elsevier Science
Year: 1968
Tongue: English
Weight: 362 KB
Volume: 1
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(68)80109-5

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✦ Synopsis

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

A method proposed by the present authors [l] allows to calculate the intrapair correlation energy in a molecule in a very simple way if two conditions are fulfilled

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