Premium
Theoretical investigation of weakly interacting molecular systems using the virial theorem
Author(s) -
Kozmutza Cornelia,
Tfirst Ernő
Publication year - 2005
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.20620
Subject(s) - random hexamer , virial theorem , water dimer , dimer , basis (linear algebra) , work (physics) , atomic orbital , virial coefficient , monomer , quantum , physics , statistical physics , chemistry , computational chemistry , thermodynamics , theoretical physics , quantum mechanics , molecule , geometry , mathematics , crystallography , polymer , hydrogen bond , nuclear magnetic resonance , galaxy , electron
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