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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

Puni tekst: engleski, pdf (8 MB) str. 605-620 preuzimanja: 518* citiraj
APA 6th Edition
Palmo, K., Pietila, L.O. i Mannfors, B. (1988). Valence Force Fields as a Tool in Vibrational Spectroscopy and Molecular Mechanics. Croatica Chemica Acta, 61 (3), 605-620. Preuzeto s https://hrcak.srce.hr/175947
MLA 8th Edition
Palmo, K., et al. "Valence Force Fields as a Tool in Vibrational Spectroscopy and Molecular Mechanics." Croatica Chemica Acta, vol. 61, br. 3, 1988, str. 605-620. https://hrcak.srce.hr/175947. Citirano 21.04.2021.
Chicago 17th Edition
Palmo, K., L. O. Pietila i B. Mannfors. "Valence Force Fields as a Tool in Vibrational Spectroscopy and Molecular Mechanics." Croatica Chemica Acta 61, br. 3 (1988): 605-620. https://hrcak.srce.hr/175947
Harvard
Palmo, K., Pietila, L.O., i Mannfors, B. (1988). 'Valence Force Fields as a Tool in Vibrational Spectroscopy and Molecular Mechanics', Croatica Chemica Acta, 61(3), str. 605-620. Preuzeto s: https://hrcak.srce.hr/175947 (Datum pristupa: 21.04.2021.)
Vancouver
Palmo K, Pietila LO, Mannfors B. Valence Force Fields as a Tool in Vibrational Spectroscopy and Molecular Mechanics. Croatica Chemica Acta [Internet]. 1988 [pristupljeno 21.04.2021.];61(3):605-620. Dostupno na: https://hrcak.srce.hr/175947
IEEE
K. Palmo, L.O. Pietila i B. Mannfors, "Valence Force Fields as a Tool in Vibrational Spectroscopy and Molecular Mechanics", Croatica Chemica Acta, vol.61, br. 3, str. 605-620, 1988. [Online]. Dostupno na: https://hrcak.srce.hr/175947. [Citirano: 21.04.2021.]

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.

Hrčak ID: 175947

URI
https://hrcak.srce.hr/175947

Posjeta: 599 *