Semiclassical energy levels for linear molecules
- 1 March 1978
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 35 (3), 649-663
- https://doi.org/10.1080/00268977800100481
Abstract
Semiclassical energy levels and frequencies are obtained for the ground electronic state of OCS using the potential of Foord et al. [10]. Certain rotational corrections were neglected, as explained in the text. The frequencies typically differ from the calculated quantal values by about 0·2 cm-1 for the lower vibrational levels and about 2 cm-1 for the higher ones. Fifty levels were obtained using 145 s of CDC 7600 computing time.Keywords
This publication has 10 references indexed in Scilit:
- Semi-classical methods for vibrational energy levels of triatomic moleculesFaraday Discussions of the Chemical Society, 1977
- Semiclassical eigenvalues for non-separable bound systems from classical trajectories: The degenerate caseMolecular Physics, 1976
- Computation of centrifugal distortion constants from the force field ; example of carbonyl sulphideMolecular Physics, 1976
- Vibrational quantization of polyatomic moleculesMolecular Physics, 1976
- An anharmonic force field for carbonyl sulphideMolecular Physics, 1975
- Semiclassical calculation of bound states of a multidimensional systemThe Journal of Chemical Physics, 1974
- Variational principles for the invariant toroids of classical dynamicsJournal of Physics A: Mathematical, Nuclear and General, 1974
- Regular and irregular spectraJournal of Physics B: Atomic and Molecular Physics, 1973
- The vibration-rotation hamiltonian of linear moleculesMolecular Physics, 1970
- Statistical Computation of Reaction ProbabilitiesThe Journal of Chemical Physics, 1958