Quantum-mechanical and semiclassical approach to molecular dynamics
Thesis/Dissertation
·
OSTI ID:6291204
Several new quantum and semiclassical mechanical methods are proposed and tested by applying to a variety of problems in molecular dynamics. A new multichannel exchange kernel formalism for reactive scattering is introduced. The central feature of the method is the expansion of the reactive scattering wavefunction in terms of the nonreactive coupled-channel scattering waves in all of the arrangements. The exact S matrix is found from the nonreactive coupled-channel scattering calculations in each arrangements. A approximate version of formula is obtained by virtue of the distorted wave Born approximation (DWBA) where the non-reactive coupled-channel scattering wavefunction is utilized for distorted waves. Application to a standard test problem (collinear H + H/sub 2/) shows that multichannel DWBA is extremely accurate if the reaction probability is no larger than 0.1 and if approx. 3 to 4 vibrational states are included in the nonreactive coupled-channel expansion, and that the full exact calculation is stable, accurate and easy to implement.
- Research Organization:
- California Univ., Berkeley (USA)
- OSTI ID:
- 6291204
- Country of Publication:
- United States
- Language:
- English
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