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Vibrational levels and Franck–Condon factors of diatomic molecules via Morse potentials in a box
Author(s) -
LeyKoo E.,
MateosCortés S.,
VillaTorres G.
Publication year - 1995
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560560305
Subject(s) - diatomic molecule , anharmonicity , morse potential , morse code , spectral line , molecule , chemistry , atomic physics , harmonic oscillator , harmonic , potential energy , eigenvalues and eigenvectors , work (physics) , physics , quantum mechanics , electrical engineering , engineering
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 Li 2 , N 2 , CN, and CO molecules. © 1995 John Wiley & Sons, Inc.