Quantum complex rotation and uniform semiclassical calculations of complex energy eigenvalues
Creators
- 1. Department of Chemistry, University of Manchester, Manchester M13 9PL, England
Description
Quantum and semiclassical calculations of complex energy eigenvalues have been carried out for an exponential potential of the form V0r2 exp(-r) and Lennard-Jones (12,6) potential. A straightforward method, based on the complex coordinate rotation technique, is described for the quantum calculation of complex eigenenergies. For singular potentials, the method involves an inward and outward integration of the radial Schroedinger equation, followed by matching of the logarithmic derivatives of the wave functions at an intermediate point. For regular potentials, the method is simpler, as only an inward integration is required. Attention is drawn to the World War II researches of Hartree and co-workers who anticipated later quantum mechanical work on the complex rotation method. Complex eigenenergies are also calculated from a uniform semiclassical three turning point quantization formula, which allows for the proximity of the outer pair of complex turning points. Limiting cases of this formula, which are valid for very narrow or very broad widths, are also used in the calculations. We obtain good agreement between the semiclassical and quantum results. For the Lennard-Jones (12,6) potential, we compare resonance energies and widths from the complex energy definition of a resonance with those obtained from the time delay definition
Additional details
Publishing Information
- Journal Title
- J. Chem. Phys.
- Journal Volume
- 78
- Journal Issue
- 10
- Series
- J. Chem. Phys.
- Journal Page Range
- 6161-6172
- ISSN
- 0021-9606
INIS
- Country of Publication
- United States
- Country of Input or Organization
- United States
- INIS RN
- 14780842
- Subject category
- S74: ATOMIC AND MOLECULAR PHYSICS;
- Descriptors DEI
- ATOM-ATOM COLLISIONS; ELASTIC SCATTERING; ENERGY LEVELS; LEVEL WIDTHS; QUANTUM MECHANICS; RESONANCE SCATTERING; SEMICLASSICAL APPROXIMATION
- Descriptors DEC
- ATOM COLLISIONS; COLLISIONS; INELASTIC SCATTERING; MECHANICS; SCATTERING