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2009 | 7 | 1 | 193-197
Tytuł artykułu

Relations between Varshni and Morse potential energy parameters

Treść / Zawartość
Warianty tytułu
Języki publikacji
EN
Abstrakty
EN
A set of relationships between the Morse and Varshni potential functions for describing covalent bondstretching energy has been developed by imposing equal force constant and equal energy integral. In view of the extensive adoption of Morse function in molecular force fields, this paper suggests two sets of parameter conversions from Varshni to Morse. The parameter conversion based on equal force constant is applicable for small change in bond length, while the parameter conversion based on equal energy integral is more applicable for significant bond-stretching. Plotted results reveal that the Varshni potential function is more suitable for describing hard bonds rather than soft bonds.
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Wydawca

Czasopismo
Rocznik
Tom
7
Numer
1
Strony
193-197
Opis fizyczny
Daty
wydano
2009-03-01
online
2009-01-08
Twórcy
  • ECE Department, Ngee Ann Polytechnic, Singapore, Singapore
Bibliografia
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  • [9] A.K. Rappe, C.J. Casewit, K.S. Colwell, W.A. Goddard III, W.M. Skiff, J. Am. Chem. Soc. 114, 10024 (1992) http://dx.doi.org/10.1021/ja00051a040[Crossref]
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  • [13] T.C. Lim, Z. Naturforsch. A 58, 615 (2003)
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  • [15] T.C. Lim, Chem. Phys. 320, 54 (2005) http://dx.doi.org/10.1016/j.chemphys.2005.07.002[Crossref]
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Typ dokumentu
Bibliografia
Identyfikatory
Identyfikator YADDA
bwmeta1.element.-psjd-doi-10_2478_s11534-008-0122-1
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