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- W1974910193 abstract "We report vibration/rotation energies of the OHH2 transition state using the code “Multimode,” for total angular momentum J=0, 1, and 4. Rotation is treated in the adiabatic rotation approximation for J=1 and 4, as well as exactly, i.e., including Coriolis coupling, for J=1. State-dependent rotation constants are obtained using the adiabatic rotation energies from the J=0 and 1 calculations and shown to predict accurately the adiabatic rotation rovibrational energies for J=4. These rotation constants are used in new J-shifting calculations of the thermal rate constant for the reaction OH+H2→H2O+H using results from a previous accurate calculation of the rate constant for J=0 [U. Manthe, T. Seideman, and W. H. Miller, J. Chem. Phys. 99, 10078 (1993); 101, 4759 (1994)]. Comparisons with previous J-shifting and recent centrifugal sudden calculations of the rate constant [D. H. Zhang, J. C. Light, and S-Y. Lee, J. Chem. Phys. 109, 79 (1998)] of this reaction are presented. A modification of the previous centrifugal sudden rate constant is made and shown to yield results that are in good agreement with the new J-shifting calculations. Finally, an assessment of Coriolis coupling is made." @default.
- W1974910193 created "2016-06-24" @default.
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- W1974910193 date "1999-03-01" @default.
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- W1974910193 title "Nonseparable transition state theory for nonzero total angular momentum: Implications for <i>J</i> shifting and application to the OH+H2 reaction" @default.
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- W1974910193 doi "https://doi.org/10.1063/1.478326" @default.
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