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MODE-SELECTIVE CHEMISTRY IN THE REACTIONS OF OH WITH HBR AND HCL

Abstract:

Quantum scattering calculations are reported for the reactions OH+HC1→H2O+Cl and OH+HBr→H2O+Br. The rotating bond approximation is used. This involves the explicit treatment of the bending vibration and local OH stretching vibration in H2O together with the vibration of HX (X=Cl,Br) and rotation of OH. Simple potential energy surfaces for the reactions are used which contain an accurate potential for H 2O. The transition state of the potential for the OH+HCl reaction agrees quite well with ab...

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Publication status:
Published

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Publisher copy:
10.1063/1.468467

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Journal:
JOURNAL OF CHEMICAL PHYSICS
Volume:
101
Issue:
5
Pages:
3704-3714
Publication date:
1994-09-01
DOI:
ISSN:
0021-9606
URN:
uuid:018e354b-8bb3-48dc-87f3-0a6be9dee169
Source identifiers:
52997
Local pid:
pubs:52997
Language:
English

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