Theoretical investigation of weakly interacting molecular systems using the virial theorem

Cornelia Kozmutza, E. Tfirst

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

In this work we examine some H-bonded systems using the method of separated molecular orbitals (SMOs) at the Hartree-Fock level. Several geometry-optimized configurations of the water hexamer were chosen for the study. The energetic components for the monomers in the whole structures and also in the contributing subunits of the supersystems were calculated. Five different basis sets were applied and the fulfillment of the virial theorem was assessed. A two-parameter geometry dependence of these energetic components in a model water dimer was also investigated.

Original languageEnglish
Pages (from-to)578-585
Number of pages8
JournalInternational Journal of Quantum Chemistry
Volume104
Issue number4 SPEC. ISS.
DOIs
Publication statusPublished - 2005

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virial theorem
Geometry
Water
Molecular orbitals
geometry
Dimers
water
molecular orbitals
monomers
Monomers
dimers
configurations

Keywords

  • Energy separation
  • Hydrogen bond
  • Molecular interaction
  • SMO
  • Water hexamer

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Theoretical investigation of weakly interacting molecular systems using the virial theorem. / Kozmutza, Cornelia; Tfirst, E.

In: International Journal of Quantum Chemistry, Vol. 104, No. 4 SPEC. ISS., 2005, p. 578-585.

Research output: Contribution to journalArticle

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