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Generalized double exponential potential functions for diatomic molecules

โœ Scribed by John L. Graves

Publisher
John Wiley and Sons
Year
1997
Tongue
English
Weight
219 KB
Volume
65
Category
Article
ISSN
0020-7608

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โœฆ Synopsis

Two variants of the double exponential potential function and their ลฝ . virial modifications are proposed and tested. The first in reduced variables is F t s ym t ร„w ลฝ 2 . y1r2 x w ลฝ 2 . 1r2 x w ลฝ 2 . y1r2 x wลฝ 2 . 1r2 x4 e m m y1 y1 exp y m y 1 t y m m y 1 q 1 exp m y 1 t ลฝ . . where t s s s R y R rR , is a scaling constant, and m is a parameter. The e e ลฝ . ym t ร„ ym t wลฝ 2 . 1r2 x w ลฝ 2 . 1 r 2 x 4 ลฝ. second is G t s e e yexp m y 1 t q exp y m y 1 t . For m -1, F t ลฝ . and G t are expressible in terms of trigonometric functions. A new procedure w s ลฝ .

x multiplication by e r 1 q s is illustrated that modifies potential functions so that they necessarily satisfy the molecular virial theorem. The generalized double exponential functions generate scaled first and second Dunham coefficients that well describe the experimental results for both ground and excited states.

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