National Research Council Postdoctoral Associate.
An improved eikonal treatment of rotationally inelastic HeH2 scattering
Article first published online: 19 OCT 2004
Copyright © 1993 John Wiley & Sons, Inc.
International Journal of Quantum Chemistry
Supplement: Proceedings of the International Syposium on Atomic, Molecular, and Condensed Matter Theory and Computational Methods
Volume 48, Issue Supplement 27, pages 527–545, 13/20 March 1993
How to Cite
Chen, J. M. and Famini, G. R. (1993), An improved eikonal treatment of rotationally inelastic HeH2 scattering. Int. J. Quantum Chem., 48: 527–545. doi: 10.1002/qua.560480850
- Issue published online: 19 OCT 2004
- Article first published online: 19 OCT 2004
- Manuscript Received: 2 AUG 1993
A variation of the usual semiclassical short wavelength (eikonal) method was recently applied to model calculations of electronically diabatic atom–atom collisions. Microreversibility was computationally imposed on the dynamics by following trajectories initiating in the ground and excited states simultaneously. When imporved transition probabilities for several two-state systems were obtained in this manner, a multistate application was selected. Self-consistent eikonal/averaged effective potential (SCE/AEP) state to state calculations are performed for rotationally inelastic HeH2 scattering at total energies of .1 and .9 eV. using an (8,2) basis (7 states). Phase shifted amplitudes are introduced that add constraints to the coupled differential equations and reduce cpu time. Definite parity partial and total cross sections compare favorably to the previous semiclassical coupled states (SCS) results of Billing (1978) as well as to both the quantum ADPjz and CC results of Shimoni and Kouri (1977). © 1993 John Wiley & Sons, Inc.