ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
This work deals with two shortcomings in the use of Morse potentials to describe energy spectra and transitions of diatomic molecules: (1) Morse's well-known “exact” solution for purely vibrational states includes the unphysical region - ∞ 〈 r 〈 0 of the internuclear separation, and (2) Franck-Condon factors are evaluated in harmonic and anharmonic approximations to the Morse potentials. The method of confining the molecule in a spherical box is developed to obtain (1) purely vibrational energy spectra and eigenvectors of Morse potentials in the physical region 0 ≤ r 〈 ∞, and (2) the corresponding Franck-Condon factors without any additional approximations. The method is applied to Li2, N2, CN, and CO molecules. © 1995 John Wiley & Sons, Inc.
Additional Material:
11 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560560305
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