Assessing parameters for ring polymer molecular dynamics simulations at low temperatures: DH + H chemical reaction

Ivan S. Novikov, Yury V. Suleimanov, Alexander V. Shapeev

Research output: Contribution to journalArticlepeer-review

Abstract

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.

Original languageEnglish
Article number138567
JournalChemical Physics Letters
Volume773
DOIs
Publication statusPublished - 16 Jun 2021

Keywords

  • Chemical reaction rate
  • Quantum mechanical effects
  • Ring polymer molecular dynamics

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