Coefficient interrelatedness among polynomial potential functions of diatomic molecules

Journal of Mathematical Chemistry - Tập 45 - Trang 953-961 - 2008
Teik-Cheng Lim1
1School of Science and Technology, SIM University (UniSIM), Singapore, Singapore

Tóm tắt

It is shown that the diatomic potential energy functions of Dunham, SPF and Ogilvie can be easily converted from one another when their coefficients are related. Through Maclaurin expansion and comparison of terms, the coefficients can be related by using the Pascal Triangle. In this paper, the coefficients were related up to the tenth order of δr/R for HX (X = H, Ga, Cl, I). Comparison of all three potential energy curves shows very good agreement for r ≤ 1.5R, thereby verifying the formulated relations. Observation of the plotted potential energy curves for r > 1.5R shows that the difference of the three potential function definitions is not reflected as any consistent trend arising from the related potential functions.

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