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Modified potential energy surface and time-dependent wave packet dynamics study for Cl + CH4 → HCl + CH3 reaction by Mao-you Yang; Chuan-Lu Yang; Jian-zhong Chen; Qing-gang Zhang is a Physics and Astronomy article available to read on EtoBox.

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Based on the ab initio results of reactants, products and saddle point at the CCSD(T)/aug-cc-pvtz level, a modified analytical potential energy surface (PES) for Cl + CH 4 ? HCl + CH 3 reaction is calibrated. In this process, the geometries and vibrational frequencies of the reactants, the products and the saddle point are adjusted, and the experimental rate constants are also emphasized. Then discussions are involved concerning some characters of the present PES. To test its dynamical properties, reduced-dimensional time-dependent wave packet calculations are performed. Both the static and dynamical properties of the present PES are analyzed and compared with the experimental and other theoretical results available at present.

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Author

Mao-you Yang; Chuan-Lu Yang; Jian-zhong Chen; Qing-gang Zhang

Publisher

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

Published

2008

Language

EN

Field

Physics and Astronomy (Physical Sciences)