Application of the many-body perturbation theory to normal saturated hydrocarbons in the localized representation

Ede Kapuy, Ferenc Bartha, Ferenc Bogár, Cornelia Kozmutza

Research output: Article

28 Citations (Scopus)

Abstract

The second-order energy corrections are calculated for some normal saturated hydrocarbons by using the many body-perturbation theory (MBPT) based on localized orbitals. The correlation energies are expressed as the sum of contributions from virtual orbital pairs. We have found that these contributions are transferable and have interesting structural features: the trans-coplanar effects are relatively large. Partitioning the correlation energies according to the "order of neighbourhood" we have found that the zero order effects are the largest but the first and second neighbour contributions are also important.

Original languageEnglish
Pages (from-to)337-345
Number of pages9
JournalTheoretica chimica acta
Volume72
Issue number5-6
DOIs
Publication statusPublished - dec. 1 1987

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ASJC Scopus subject areas

  • Chiropractics

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