Different time slices for different degrees of freedom in Feynman path integration |
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Authors: | Yimin Li William H Miller |
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Institution: | Yimin Li,William H. Miller * |
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Abstract: | A general scheme is presented for using different numbers of ‘time slices’ for different degrees of freedom in a path integral evaluation of the Boltzmann operator for a large molecular system. This will be particularly useful, for example, in evaluating the ‘quantum instanton’ rate constant cf. W.H. Miller, Y. Zhao, M. Ceotto, S. Yang. J. Chem. Phys., 119, 1329 (2003)] for H atom transfer reactions, or any applications involving atoms with largely differing masses. |
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