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Charge-transfer process using the molecular-wave-function approach: The asymmetric charge transfer and excitation in Li + Na+ and Na + Li+

Melius, C. F. and Goddard, W. A., III (1974) Charge-transfer process using the molecular-wave-function approach: The asymmetric charge transfer and excitation in Li + Na+ and Na + Li+. Physical Review A, 10 (5). pp. 1541-1558. ISSN 0556-2791. http://resolver.caltech.edu/CaltechAUTHORS:MELpra74b

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Abstract

The charge-transfer processes occurring in collisions of Li + Na+ and Na + Li+ have been studied theoretically using the molecular-wave-function approach. The wave functions and Born-Oppenheimer breakdown terms were evaluated using rigorous methods. The six lowest molecular states (dissociating to the 2s and 2p atomic states on Li and to the 3s and 3p atomic states of Na) were included in the coupled equations. The transition probabilities were calculated using linear trajectories for a variety of impact parameters and ion velocities. We find that the over-all transition processes are well represented as a succession of simple two-state transition processes (Σ-Σ, Σ-Π, and Π-Π). The Σ-Σ two-state process can be described in terms of three steps involving (i) a coupling region as the atoms come together [(10-20)a0], (ii) an uncoupled phase changing region for shorter separatons (<10a0), and (iii) a decoupling region as the atoms depart [(10-20)a0]. On the other hand, in the molecular—wave-function formulation, the Σ-Π two-state transition process involves continuous coupling (for R<7a0). As a result the transition probabilities for Σ-Π coupling differs from that of Σ-Σ coupling, leading to rather different forms for the cross sections.


Item Type:Article
Additional Information:© 1974 by The American Physical Society. Received 26 September 1973. Partially supported by a grant (GP-15423) from the National Science Foundation and by a grant (PF-013) from the President's Fund of the California Institute of Technology. Based on [C.F.M.'s] Ph.D. thesis submitted to the California Institute of Technology, 1972. Arthur Amos Noyes Laboratory of Chemical Physics, Contribution No. 4759.
Record Number:CaltechAUTHORS:MELpra74b
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:MELpra74b
Alternative URL:http://dx.doi.org/10.1103/PhysRevA.10.1541
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:10224
Collection:CaltechAUTHORS
Deposited By: Tony Diaz
Deposited On:18 Apr 2008
Last Modified:26 Dec 2012 09:58

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