Theoretical investigation of weakly interacting molecular systems using the virial theorem

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...

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Bibliographic Details
Published in:International journal of quantum chemistry 2005-09, Vol.104 (4), p.578-585
Main Authors: Kozmutza, Cornelia, Tfirst, Ernő
Format: Article
Language:English
Subjects:
energy separation
hydrogen bond
molecular interaction
SMO
water hexamer
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Summary: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. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005
ISSN:0020-7608
1097-461X
DOI:10.1002/qua.20620