Torsional anharmonicity in transition state theory calculations.
We present a new application for the Torsional Path Integral Monte Carlo (TPIMC) method in which the TPI partition functions are introduced into the calculation of Transition State Theory (TST) rate constants. In this way, an explicit treatment of torsional anharmonicity is included in the TST calcu...
| Main Authors: | , |
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| Format: | Journal article |
| Language: | English |
| Published: |
2007
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