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