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Rearrangement Collisions: Effect of Core Terms, Nonorthogonality, and Conservation of Particle Flux on Approximate Theories

Truhlar, Donald G. and Cartwright, David C. and Kuppermann, Aron (1968) Rearrangement Collisions: Effect of Core Terms, Nonorthogonality, and Conservation of Particle Flux on Approximate Theories. Physical Review, 175 (1). pp. 113-133. ISSN 0031-899X.

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Several first-order methods for rearrangement collisions are compared by applying them all to the same problem: electron-exchange scattering off the hydrogen atom. The methods considered are Born-Oppenheimer (BO); Bates-Bassel-Gerjuoy-Mittleman (BBGM); and Ochkur (O) with its modifications by Rudge and Bely. Whenever possible, they are compared with close-coupling calculations or polarized-orbital calculations. The BO approximation gives better results if the core term is retained, indicating that this inclusion helps to achieve a cancellation of errors. The BBGM first-order method is found to give reasonable integral and differential cross sections at intermediate energies but not at low energies. The methods of Ochkur and Rudge give improved integral cross sections, but at low energies the differential cross sections may be poor. The unitarization procedure of Seaton and Bely is extended to calculate exchange scattering off neutral systems but only slightly improves the Ochkur-Rudge (OR) results. None of the methods examined is satisfactory in all regards. Several other improved methods are also reviewed.

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Additional Information:©1968 The American Physical Society. Received 27 March 1968. This work was supported by the U.S. Atomic Energy Commission, Report Code: CALT-532-28 Work performed [by D.G.T.] in partial fulfillment of the requirements for the Ph.D. degree in chemistry from the California Institute of Technology. Gates and Crellin Laboratories of Chemistry, Contribution No. 3665.
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Atomic Energy CommissionCALT-532-28
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Gates and Crellin Laboratories of Chemistry3665
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Deposited On:22 Sep 2008 23:00
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