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- Title
Taking into account universal intermolecular interactions by the Hückel molecular orbital method.
- Authors
Krivul’ko, K. F.; Klishchenko, A. P.
- Abstract
We show that interactions between molecules according to a universal mechanism can be interpreted as changes in the Coulomb integrals in their Hamiltonians. Supplementing the ? technique with the assumption that there is a proportionality between the relative change in the π-electronic charge on the atom and the interaction energy causing these changes allows us to calculate the electronic spectra for solvated dye molecules and their van der Waals complexes. We show that in the molecular orbital calculation, a universal interaction function can act as a semiempirical parameter.
- Subjects
HUCKEL molecular orbitals; QUASIMOLECULES; VAN der Waals forces; MOLECULES; MOLECULAR orbitals; SPECTRUM analysis
- Publication
Journal of Applied Spectroscopy, 2006, Vol 73, Issue 5, p748
- ISSN
0021-9037
- Publication type
Article
- DOI
10.1007/s10812-006-0149-2