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Title: Mathematical connections between bond-stretching potential functions
Authors: Lim, T.-C. 
Keywords: Bond-stretching
Force fields
Mathematical connections
Molecular mechanics
Potential functions
Issue Date: Jan-2003
Citation: Lim, T.-C. (2003-01). Mathematical connections between bond-stretching potential functions. Journal of Mathematical Chemistry 33 (1) : 29-37. ScholarBank@NUS Repository.
Abstract: Mathematical connections are useful in enabling a set of parametric data from a chemical bond-stretching potential function to be applied in a computational chemistry software that adopts a different potential function. This paper establishes connections between four potential energy functions in stretching and compression of covalent bonds. The potential functions that are mathematically connected are: (i) harmonic potential, (ii) polynomial series potential, (iii) Morse potential, and (iv) Murrell-Mottram potential. Two methods are employed in obtaining the relationships between the four potential functions. The expansion approach enables the relationships to be made at large bond-stretching, whilst the differential approach allows for the connections to be made only at infinitesimal bond-stretching. For verification, parametric data from the Murrell-Mottram potential is converted to parametric data of the harmonic, polynomial series and Morse potentials. For comparison, the bond-stretching energies for these functions are plotted. Discrepancy between the Morse and the Murrell-Mottram potentials at large bond-stretching is discussed in terms of the assumed infinitesimal deformation.
Source Title: Journal of Mathematical Chemistry
ISSN: 02599791
DOI: 10.1023/A:1023243413549
Appears in Collections:Staff Publications

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