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Title: Connection between parameters of the Murrell-Sorbie and Fayyazuddin potentials
Authors: Lim, T.-C. 
Issue Date: 20-Jun-2006
Citation: Lim, T.-C. (2006-06-20). Connection between parameters of the Murrell-Sorbie and Fayyazuddin potentials. Molecular Physics 104 (12) : 1827-1831. ScholarBank@NUS Repository.
Abstract: A connection between the Murrell-Sorbie and the Fayyazuddin potential energy functions were established by obtaining conversion matrices that convert the former's parameters into the latter and vice versa. This was attained by rearranging the Fayyazuddin potential into another, but equivalent, form comparable to the Murrell-Sorbie function with the aid of series expansion. A list of 71 sets of Fayyazuddin diatomic parameters were generated by applying one of the conversion matrices on the Huxley-Murrell data [J. Chem. Soc. Faraday Trans. II 79, 323 (1983)]. Verification of the developed conversion matrices was performed by plotting the Murrell-Sorbie and the Fayyazuddin functions using the Huxley-Murrell data and the converted data, respectively. Potential energy plots of typical (OSi) and extreme (FO, BeS and HH) diatomic parameters exhibit very good agreement between the two potential functions considered, thereby confirming the conversion matrices validity. Slight discrepancies of the plotted diatomic energy curves further suggest the comparative suitability of the Fayyazuddin potential for curve-fitting harder, rather than softer, bonds.
Source Title: Molecular Physics
ISSN: 00268976
DOI: 10.1080/00268970600564844
Appears in Collections:Staff Publications

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