Journal
CHEMICAL PHYSICS LETTERS
Volume 773, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.cplett.2021.138567
Keywords
Ring polymer molecular dynamics; Chemical reaction rate; Quantum mechanical effects
Funding
- Russian Foundation for Basic Research [20-03-00833]
- European Regional Development Fund [INFRA-STRUCTURE/1216/0070, Cy-Tera NEAYPiODeltaOMH/SigmaTPATH/0308/31]
- Republic of Cyprus through the Research Promotion Foundation [INFRA-STRUCTURE/1216/0070, Cy-Tera NEAYPiODeltaOMH/SigmaTPATH/0308/31]
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Ring polymer molecular dynamics (RPMD) is an accurate method for calculating thermal chemical reaction rates. It was found that simulation parameters strongly affect low-temperature calculations, and adjustments are needed to improve accuracy at low temperatures.
Ring polymer molecular dynamics (RPMD) is an accurate method for calculating thermal chemical reaction rates. It has recently been discovered that low-temperature calculations are strongly affected by the simulation parameters. Here, for the thermally activated reaction DH + H -+ D + H2, we calculate the RPMD rate constants at T = 50, 100, and 300 K and demonstrate that for T ? 100 K the standard input parameters yield accurate results, but at low temperatures (e.g., 50 K) one must increase the asymptotic distance and force constant, and decrease the umbrella integration step.
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