The displacement of centroids of charge vectors is calculated for localized molecular orbitals for water-water and methane-water complexes. The nature of hydrogen bonding is analyzed in both cases. The centroids of the acceptor-lone pair and the donor-bond pair are all shifted, so they seem to significantly contribute to the H-bond formation in the water-water system. On the other hand, the charge distribution in the acceptor water molecule of the methane-water systems does not contribute substantially to the strengthening of the H-bond, therefore we experience a weaker H-bond in that case.
ASJC Scopus subject areas
- Condensed Matter Physics
- Physical and Theoretical Chemistry