Pregledni rad

Valence Force Fields as a Tool in Vibrational Spectroscopy and Molecular Mechanics

K. Palmo ; University of Helsinki, Department of Physics, Accelerator Laboratory, Siltavuorenpenger 20 M, SF-00170 Helsinki, Finland
L. O. Pietila ; University of Helsinki, Department of Physics, Accelerator Laboratory, Siltavuorenpenger 20 M, SF-00170 Helsinki, Finland
B. Mannfors ; University of Helsinki, Research Institute for Theoretical Physics, Siltavuorenpenger 20 C, SF-00170 Helsinki, Finland

Sažetak

Force field calculations on conjugated molecules are discussed.
The discussion is based on the experience of a series of overlay
calculations, recently carried out, where the transferability of
force constants was thoroughly studied. Successful applications as
well as limitations of the constructed force field are described. The
effects of nonbonded interactions are recognized as the most serious
restriction of the transferability of valence force fields, and it is suggested that the molecular mechanics method, where the
nonbonded interactions are taken explicitly into account, would
be advantageous. The treatment of potential energy in the molecular
mechanics method is briefly described and theconnections between valence force constants and potential energy parameters in this method are discussed.

Ključne riječi

Hrčak ID:

175947

URI

https://hrcak.srce.hr/175947

Datum izdavanja:

30.11.1988.

Posjeta: 1.682 *