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Cl+HD reaction dynamics from quasiclassical trajectory calculation on a new ab initio potential energy surface by Changsheng Shen; Tao Wu; Guanzhi Ju; Wensheng Bian is a Physics and Astronomy article available to read on EtoBox.

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The reaction cross-sections, the product energy partitioning and angular distribution, and the product internal state distribution for the Cl HD reaction have been calculated and discussed by quasiclassical trajectory method with symplectic integration on a new three-dimensional ab initio potential energy surface (PES), named as mBW2 PES. It was found that the DCl to HCl branching ratio on the mBW2 PES is larger than that on the G3 PES when the initial conditions are the same. The eectiveness of translational, vibrational, and rotational energies in promoting reaction is also compared for Cl HD reaction.

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Author

Changsheng Shen; Tao Wu; Guanzhi Ju; Wensheng Bian

Publisher

Elsevier Science; Elsevier ; Elsevier BV (ISSN 0301-0104)

Published

2001

Language

EN

Field

Physics and Astronomy (Physical Sciences)