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QUANTUM REACTIVE SCATTERING OF 4-ATOM REACTIONS WITH NONLINEAR GEOMETRY - OH+H-2-]H2O+H

Abstract:

A quantum mechanical method is described for calculating state-selected cross sections and rate constants for four-atom reactions of the general form AB + CD→ABC + D with nonlinear geometry. The method involves using hyperspherical coordinates to describe the BC and CD bonds, accounting for both the rotation of the AB molecule and the bending mode of the ABC molecule with a spherical harmonic basis set, holding the AB spectator bond length fixed and applying a version of the bending-corrected...

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Publication status:
Published

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Publisher copy:
10.1063/1.461407

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Journal:
JOURNAL OF CHEMICAL PHYSICS
Volume:
95
Issue:
10
Pages:
7298-7310
Publication date:
1991-11-15
DOI:
ISSN:
0021-9606
URN:
uuid:3a5169f2-6521-473e-b411-f1650f4dd1da
Source identifiers:
52845
Local pid:
pubs:52845
Language:
English

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