Vibrational levels and Franck-Condon factors of diatomic molecules via Morse potentials in a box

Journal Article · Sun Nov 05 04:00:00 EST 1995 · International Journal of Quantum Chemistry

DOI:https://doi.org/10.1002/qua.560560305· OSTI ID:478327

Ley-Koo, E; Mateos-Cortes, S; Villa-Torres, G ^[1]

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1. Universidad Nacional Autonoma de Mexico (Mexico)

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 {open_quotes}exact{close_quotes} solution for purely vibrational states includes the unphysical region - {infinity} < 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 {le} r < {infinity}, and (2) the corresponding Franck-Condon factors without any additional approximations. The method is applied to Li{sub 2}, N{sub 2}, CN, and CO molecules. 23 refs., 11 tabs.

• Sponsoring Organization: USDOE
• OSTI ID: 478327
• Journal Information: International Journal of Quantum Chemistry, Journal Name: International Journal of Quantum Chemistry Journal Issue: 3 Vol. 56; ISSN IJQCB2; ISSN 0020-7608
• Country of Publication: United States
• Language: English

Related Subjects

66 PHYSICS
99 GENERAL AND MISCELLANEOUS
EIGENVALUES
FRANCK-CONDON PRINCIPLE
MOLECULES
MORSE POTENTIAL
SCHROEDINGER EQUATION
VIBRATIONAL STATES