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QUANTUM SCATTERING CALCULATIONS ON THE OH+H2(V=0,1), OH+D2, AND OD+H-2 REACTIONS

Abstract:

Quantum reactive scattering calculations are reported for the four-atom reactions OH + H2(ν = 0,1) →H2O + H, OH + D2 →HOD + D, and OD + H2 →DOH + H, and their reverse reactions. The method involves using hyperspherical coordinates to describe the H2 vibration and one local OH stretching vibration of H2O, accounting for both the rotation of the OH and the bending mode of H2O with a spherical harmonic basis set, and applying a version of the bending-corrected rotating-line approximation to trea...

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Publication status:
Published

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Publisher copy:
10.1063/1.461919

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Journal:
JOURNAL OF CHEMICAL PHYSICS
Volume:
96
Issue:
5
Pages:
3656-3665
Publication date:
1992-03-01
DOI:
ISSN:
0021-9606
URN:
uuid:6c617cb7-c80c-4bec-9b4a-0c5b01f85f38
Source identifiers:
53026
Local pid:
pubs:53026
Language:
English

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