ISSN:
0020-7608
Schlagwort(e):
Chemistry
;
Theoretical, Physical and Computational Chemistry
Quelle:
Wiley InterScience Backfile Collection 1832-2000
Thema:
Chemie und Pharmazie
Notizen:
Two variants of the double exponential potential function and their virial modifications are proposed and tested. The first in reduced variables is F(t)=e-mt{[m(m2-1)-1/2-1]exp[-(m2-1)1/2t]-[m(m2-1)-1/2+1]exp[(m2-1)1/2t]} where t=κs=κ(R-Re)/Re, κ is a scaling constant, and m is a parameter. The second is G(t)=e-mt{e-mt-exp[(m2-1)1/2t]+exp[-(m2-1)1/2t]}. For m〈1, F(t) and G(t) are expressible in terms of trigonometric functions. A new procedure [multiplication by es/(1+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. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 65: 1-8, 1997
Zusätzliches Material:
6 Ill.
Materialart:
Digitale Medien
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