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|Title:||Application of Maclaurin series in relating interatomic potential functions: A review|
|Citation:||Lim, T.-C. (2004-06). Application of Maclaurin series in relating interatomic potential functions: A review. Journal of Mathematical Chemistry 36 (2) : 147-160. ScholarBank@NUS Repository. https://doi.org/10.1023/B:JOMC.0000038772.74111.05|
|Abstract:||This paper provides a short review on the application of Maclaurin series in relating potential functions within the same category of interatomic interaction. The potential functions covered are those commonly adopted in computational chemistry softwares. While various mathematical approaches have been employed in generating relationships amongst potential functions, the use of Maclaurin series has been prevalent recently due to the increasing application of polynomial series-type potential functions. In the case of covalent bond-stretching, the Maclaurin series for the exponential function is used to transform the Morse potential into the polynomial series potential, and vice versa. For covalent bond-bending, Maclaurin series for the sine and cosine functions were employed to extract polynomial angle series potential from the Fourier series and harmonic cosine potential functions, and vice versa. Finally, both the exponential and the 1/(1 - x) expressions in Maclaurin series were used in obtaining the exact relationship for the repulsive terms between two potential functions.|
|Source Title:||Journal of Mathematical Chemistry|
|Appears in Collections:||Staff Publications|
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