Journal
MOLECULAR PHYSICS
Volume 110, Issue 9-10, Pages 875-883Publisher
TAYLOR & FRANCIS LTD
DOI: 10.1080/00268976.2012.666574
Keywords
quantum dynamics; reaction rates; ring polymer molecular dynamics; molecular simulation
Funding
- UK Engineering and Physical Sciences Research Council
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Quantum reaction rates for bimolecular gas-phase reactions can be computed efficiently and to a realistic degree of approximation by applying ring-polymer molecular dynamics within a free-energy interpolation scheme [R. Collepardo-Guevara, Y.V. Suleimanov, and D. E. Manolopoulos, J. Chem. Phys. 130, 174713 (2009)]. Here, we present modifications to this scheme which simplify the implementation of the method, and have the advantage of yielding directly the free-energy as a function of the interpolation coordinate. We also take the opportunity to verify the benchmark results obtained for the H + H-2 and Cl + HCl reactions by Collepardo-Guevara et al., obtaining excellent agreement for H + H-2 and reasonable agreement for Cl + HCl.
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