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Quantum dynamics study for reaction of H_2 + OD→H + HOD 被引量:4

Quantum dynamics study for reaction of H_2 + OD→H + HOD
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摘要 TIME-dependent (TD) quantum wave packet theory, with a relatively small amount of computational effort, has been widely used in quantum dynamics calculation of atom and molecule reaction scattering. Many computational scaling advantages of the TD method can be found apparently in polyatomic system. In this note, by using the TD quantum wave packet method with the potential-averaged 5D model (PA5D), we give the calculated results of reaction probabilities, cross sections and rate constants for the H<sub>2</sub> + OD reaction. The energyprojection method is used to transform the TD wave function into the TI (energy-indepen-
出处 《Chinese Science Bulletin》 SCIE EI CAS 1997年第2期116-120,共5页
关键词 propagation PROBABILITY cross SECTION rate constant. propagation, probability, cross section, rate constant.
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