Polyrate 2023: A computer program for the calculation of chemical reaction rates for polyatomics. New version announcement

Rubén Meana-Pañeda, Jingjing Zheng, Junwei Lucas Bao, Shuxia Zhang, Benjamin J. Lynch, José C. Corchado, Yao Yuan Chuang, Patton L. Fast, Wei Ping Hu, Yi Ping Liu, Gillian C. Lynch, Kiet A. Nguyen, Charles F. Jackels, Antonio Fernández-Ramos, Benjamin A. Ellingson, Vasilios S. Melissas, Jordi Villà, Ivan Rossi, Elena L. Coitiño, Jingzhi PuTitus V. Albu, Rui Ming Zhang, Xuefei Xu, Artur Ratkiewicz, Rozeanne Steckler, Bruce C. Garrett, Alan D. Isaacson, Donald G. Truhlar

Research output: Contribution to journalArticlepeer-review

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Abstract

Polyrate is a suite of computer programs for the calculation of chemical reaction rates of polyatomic species (including atoms and diatoms as special cases) by variational transition state theory (VTST); conventional transition state theory is also supported. Polyrate can calculate the rate constants for both bimolecular reactions and unimolecular reactions, and it can be applied to reactions in the gas phase, liquid solution phase, or solid state and to reactions at gas–solid interfaces. Polyrate can perform VTST calculations on gas phase reactions with both tight and loose transition states. For tight transition states it uses the reaction path (RP) variational transition state theory developed by Garrett and Truhlar, and for loose transition states it uses variable reaction coordinate (VRC) variational transition state theory developed by Georgievskii and Klippenstein. The RP methods used for tight transition states are conventional transition state theory, canonical variational transition state theory (CVT), and microcanonical variational transition state theory (μVT) with multidimensional semiclassical approximations for tunneling and nonclassical reflection. For VRC calculations, rate constants may be calculated for canonical or microcanonical ensembles or energy and total angular momentum resolved microcanonical ensembles. Pressure dependent rate constants for elementary reactions can be computed using system-specific quantum RRK theory (SS-QRRK) with the information obtained from high pressure limit VTST calculation as input by using the SS-QRRK utility code...

Original languageEnglish (US)
Article number108933
JournalComputer Physics Communications
Volume294
DOIs
StatePublished - Jan 2024

Bibliographical note

Publisher Copyright:
© 2023 Elsevier B.V.

Keywords

  • Chemical reaction rates
  • Kinetics
  • Multidimensional tunneling
  • Pressure dependence
  • Reaction path
  • Stationary point analysis
  • Surface science
  • Variational transition state theory

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