Uniform semiclassical self-consistent-field calculations of vibrational resonance energies and widths
β Scribed by David Farrelly; Richard M. Hedges Jr.; William P. Reinhardt
- Publisher
- Elsevier Science
- Year
- 1983
- Tongue
- English
- Weight
- 433 KB
- Volume
- 96
- Category
- Article
- ISSN
- 0009-2614
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β¦ Synopsis
Using the Breit-Wigner definition of a resonance, we calculate both resonance positions and widths for a model nonseparable hamiltonian. using a uniform semiclassical self-consistent-field (SCF) method. Excellent agreement with recent comples-coordinate quantum SCF calculations is obtained
π SIMILAR VOLUMES
## Deparrtmrr of Cimrrsrry lllrrrors hrsrrrttre of Teclrrrolo~ Ciwago flimors 60616 USA Recctrcd 10 Scprembcr 1981 Scli<onswent ticld viirat~onal energy clgenvahws arc rcportcd for a model tircc-mode system consldered prcvlously by Nord et al These egenvzdues and those irom coniiiurarlon mteractlo
## Abstract An optimized ellipsoidal cavity has been defined for use in selfβconsistent reaction field (SCRF) calculations for the incorporation of aqueous medium effects. The location, size, and orientation of the cavity is obtained by minimizing the average interaction between the solute and a si