Investigation of the correlation energy component of the intermolecular interaction energy

E. Kapuy, F. Bogár, C. Kozmutza, E. Tfirst

Research output: Contribution to journalArticle

Abstract

Supermolecular model of the intermolecular interaction energy is studied. The correlation energy components are calculated by using the many‐body perturbation theory (MBPT) in the canonical representation as well as in the localized one. The components of the corrections of the different order are analyzed individually. The effects of the localization procedure and the basis set are also investigated. An H2O trimer is used to study the two‐ and three‐body components of the interaction energy. © 1993 John Wiley & Sons, Inc.

Original languageEnglish
Pages (from-to)43-50
Number of pages8
JournalInternational Journal of Quantum Chemistry
Volume48
Issue number27 S
DOIs
Publication statusPublished - 1993

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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