期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 6, 期 21, 页码 5000-5006出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/b411046c
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Time-dependent quantum mechanical calculations have been carried out for a total angular momentum J=0 to determine the distribution among product rovibrational states for the reaction Cl+H-2 using product Jacobi coordinates, and including nonadiabatic and spin-orbit couplings between three different potential energy surfaces. Calculations have been performed for the ground vibrational state of H-2 (v=0) and its rotational states j=0-3, and the Cl atom is assumed to be in an electronic Sigma state (the lone electron along the direction of approach). Moreover, calculations for the negative parity block of the J=1, j=1, K=1 state have been carried out to get a picture of the geometry of approach dependence of reactivity.
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