A convenient and accurate wide-range parameter relationship between Buckingham and Morse potential energy functions |
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| Authors: | Teik-Cheng Lim James Alexander Dawson |
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| Institution: | 1. School of Science and Technology, Singapore University of Social Sciences, Singapore;2. Department of Chemistry, University of Bath, Bath, United Kingdom |
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| Abstract: | This study explores the close-range, short-range and long-range relationships between the parameters of the Morse and Buckingham potential energy functions. The results show that the close-range and short-range relationships are valid for bond compression and for very small changes in bond length, respectively, while the long-range relationship is valid for bond stretching. A wide-range relationship is proposed to combine the comparative advantages of the close-range, short-range and long-range parameter relationships. The wide-range relationship is useful for replacing the close-range, short-range and long-range parameter relationships, thereby preventing the undesired effects of potential energy jumps resulting from functional switching between the close-range, short-range and long-range interaction energies. |
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| Keywords: | Buckingham potential Morse potential parameter relationship wide range |
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