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J Chem Phys. 2006 Aug 28;125(8):084307.

Quantum dynamics study on multichannel dissociation and isomerization reactions of formaldehyde.

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  • 1Department of Chemistry, Graduate School of Science, Kyoto University, Kitashirakawa, Sakyo-ku, Kyoto 606-8502, Japan.

Abstract

We study quantum dynamics of the multichannel reactions of H(2)CO including the molecular and radical dissociation channels as well as the isomerization ones, H(2)CO-->trans-HCOH and trans-HCOH-->cis-HCOH. For this purpose, the previously developed potential energy function [T. Yonehara and S. Kato, J. Chem. Phys. 117, 11131 (2002)] is refined to give accurate transition state energies and to describe the radical dissociation channel. The cumulative reaction probabilities for the molecular dissociation and two isomerization channels are calculated by using the full Watson Hamiltonian. We also carry out wave packet dynamics calculations starting from the transition state region for the molecular dissociation. A contracted basis set for the angular coordinates is constructed to reduce the size of dynamics calculations. The intramolecular vibrational relaxation dynamics is found to be fast and almost complete within 300 fs. Using the energy filtered wave functions, the time propagation of HCOH population is obtained in the energy range from 81 to 94 kcal/mol. The branching ratio of the radical product is estimated by calculating the time dependent reactive fluxes to the molecular and radical dissociation products.

PMID:
16965012
[PubMed]
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