Rate constants of chemical reactions from semiclassical transition state theory in full and one dimension
Semiclassical Transition State Theory (SCTST), a method for calculating rate constants of chemical reactions, offers gains in computational efficiency relative to more accurate quantum scattering methods. In full-dimensional (FD) SCTST, reaction probabilities are calculated from third and fourth pot...
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| Médium: | Journal article |
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American Institute of Physics
2016
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