POLYRATE 6.5

A new version of a computer program for the calculation of chemical reaction rates for polyatomics

Rozeanne Steckler, Wei Ping Hu, Yi Ping Liu, Gillian C. Lynch, Bruce C. Garrett, Alan D. Isaacson, Vasilios S. Melissas, Da hong Lu, Thanh N. Truong, Sachchida N. Rai, Gene C. Hancock, J. G. Lauderdale, Tomi Joseph, Donald G. Truhlar

Research output: Contribution to journalArticle

87 Citations (Scopus)

Abstract

POLYRATE is a computer program for the calculation of chemical reaction rates of polyatomic species (and also atoms and diatoms as special cases). Version 1.1 was submitted to the CPC Program Library in 1987, and version 4.0.1 was submitted in 1992. Since that time many new capabilities have been added, old ones have been improved, and the code has been made more portable and user-friendly, resulting in the present improved version 6.5. The methods used are variational or conventional transition state theory and multidimensional semiclassical adiabatic and large-curvature approximations for tunneling and nonclassical reflection. Rate constants may be calculated for canonical or microcanonical ensembles or for specific vibrational states of selected modes with translational, rotational, and other vibrational modes treated thermally. Bimolecular and unimolecular reactions and gas-phase, solid-state, and gas-solid interface reactions are all included. Potential energy surfaces may be global analytic functions or implicit functions defined by interpolation from input energies, gradients, and force constants (Hessian matrices) at selected points on a reaction path. The data needed for the dynamics calculations may also be calculated from a global potential energy surface with more accurate calculations at stationary points. The program calculates reaction paths by the Euler, Euler stabilization, or Page-McIver methods. Variational transition states are optimized from among a one-parameter sequence of generalized transition states orthogonal to the reaction path. Tunneling probabilities are calculated by numerical quadrature, using either the centrifugal-dominant-small-curvature approximation, the large-curvature-version-3 approximation, and/or optimized multidimensional tunneling approximations. In the large-curvature case the tunneling probabilities may be summed over final vibrational states for exoergic reactions or initial vibrational states for endoergic reactions.

Original languageEnglish (US)
Pages (from-to)341-343
Number of pages3
JournalComputer Physics Communications
Volume88
Issue number2-3
DOIs
StatePublished - Aug 1 1995
Externally publishedYes

Fingerprint

Reaction rates
Computer program listings
Chemical reactions
chemical reactions
Potential energy surfaces
reaction kinetics
computer programs
curvature
vibrational states
Gases
approximation
Rate constants
Interpolation
Stabilization
potential energy
Atoms
gas-solid interfaces
Hessian matrices
analytic functions
algae

ASJC Scopus subject areas

  • Hardware and Architecture
  • Physics and Astronomy(all)

Cite this

Steckler, R., Hu, W. P., Liu, Y. P., Lynch, G. C., Garrett, B. C., Isaacson, A. D., ... Truhlar, D. G. (1995). POLYRATE 6.5: A new version of a computer program for the calculation of chemical reaction rates for polyatomics. Computer Physics Communications, 88(2-3), 341-343. https://doi.org/10.1016/0010-4655(95)00037-G

POLYRATE 6.5 : A new version of a computer program for the calculation of chemical reaction rates for polyatomics. / Steckler, Rozeanne; Hu, Wei Ping; Liu, Yi Ping; Lynch, Gillian C.; Garrett, Bruce C.; Isaacson, Alan D.; Melissas, Vasilios S.; Lu, Da hong; Truong, Thanh N.; Rai, Sachchida N.; Hancock, Gene C.; Lauderdale, J. G.; Joseph, Tomi; Truhlar, Donald G.

In: Computer Physics Communications, Vol. 88, No. 2-3, 01.08.1995, p. 341-343.

Research output: Contribution to journalArticle

Steckler, R, Hu, WP, Liu, YP, Lynch, GC, Garrett, BC, Isaacson, AD, Melissas, VS, Lu, DH, Truong, TN, Rai, SN, Hancock, GC, Lauderdale, JG, Joseph, T & Truhlar, DG 1995, 'POLYRATE 6.5: A new version of a computer program for the calculation of chemical reaction rates for polyatomics', Computer Physics Communications, vol. 88, no. 2-3, pp. 341-343. https://doi.org/10.1016/0010-4655(95)00037-G
Steckler, Rozeanne ; Hu, Wei Ping ; Liu, Yi Ping ; Lynch, Gillian C. ; Garrett, Bruce C. ; Isaacson, Alan D. ; Melissas, Vasilios S. ; Lu, Da hong ; Truong, Thanh N. ; Rai, Sachchida N. ; Hancock, Gene C. ; Lauderdale, J. G. ; Joseph, Tomi ; Truhlar, Donald G. / POLYRATE 6.5 : A new version of a computer program for the calculation of chemical reaction rates for polyatomics. In: Computer Physics Communications. 1995 ; Vol. 88, No. 2-3. pp. 341-343.
@article{254a8a61aff24ad5968c10512cc62e4f,
title = "POLYRATE 6.5: A new version of a computer program for the calculation of chemical reaction rates for polyatomics",
abstract = "POLYRATE is a computer program for the calculation of chemical reaction rates of polyatomic species (and also atoms and diatoms as special cases). Version 1.1 was submitted to the CPC Program Library in 1987, and version 4.0.1 was submitted in 1992. Since that time many new capabilities have been added, old ones have been improved, and the code has been made more portable and user-friendly, resulting in the present improved version 6.5. The methods used are variational or conventional transition state theory and multidimensional semiclassical adiabatic and large-curvature approximations for tunneling and nonclassical reflection. Rate constants may be calculated for canonical or microcanonical ensembles or for specific vibrational states of selected modes with translational, rotational, and other vibrational modes treated thermally. Bimolecular and unimolecular reactions and gas-phase, solid-state, and gas-solid interface reactions are all included. Potential energy surfaces may be global analytic functions or implicit functions defined by interpolation from input energies, gradients, and force constants (Hessian matrices) at selected points on a reaction path. The data needed for the dynamics calculations may also be calculated from a global potential energy surface with more accurate calculations at stationary points. The program calculates reaction paths by the Euler, Euler stabilization, or Page-McIver methods. Variational transition states are optimized from among a one-parameter sequence of generalized transition states orthogonal to the reaction path. Tunneling probabilities are calculated by numerical quadrature, using either the centrifugal-dominant-small-curvature approximation, the large-curvature-version-3 approximation, and/or optimized multidimensional tunneling approximations. In the large-curvature case the tunneling probabilities may be summed over final vibrational states for exoergic reactions or initial vibrational states for endoergic reactions.",
author = "Rozeanne Steckler and Hu, {Wei Ping} and Liu, {Yi Ping} and Lynch, {Gillian C.} and Garrett, {Bruce C.} and Isaacson, {Alan D.} and Melissas, {Vasilios S.} and Lu, {Da hong} and Truong, {Thanh N.} and Rai, {Sachchida N.} and Hancock, {Gene C.} and Lauderdale, {J. G.} and Tomi Joseph and Truhlar, {Donald G.}",
year = "1995",
month = "8",
day = "1",
doi = "10.1016/0010-4655(95)00037-G",
language = "English (US)",
volume = "88",
pages = "341--343",
journal = "Computer Physics Communications",
issn = "0010-4655",
publisher = "Elsevier",
number = "2-3",

}

TY - JOUR

T1 - POLYRATE 6.5

T2 - A new version of a computer program for the calculation of chemical reaction rates for polyatomics

AU - Steckler, Rozeanne

AU - Hu, Wei Ping

AU - Liu, Yi Ping

AU - Lynch, Gillian C.

AU - Garrett, Bruce C.

AU - Isaacson, Alan D.

AU - Melissas, Vasilios S.

AU - Lu, Da hong

AU - Truong, Thanh N.

AU - Rai, Sachchida N.

AU - Hancock, Gene C.

AU - Lauderdale, J. G.

AU - Joseph, Tomi

AU - Truhlar, Donald G.

PY - 1995/8/1

Y1 - 1995/8/1

N2 - POLYRATE is a computer program for the calculation of chemical reaction rates of polyatomic species (and also atoms and diatoms as special cases). Version 1.1 was submitted to the CPC Program Library in 1987, and version 4.0.1 was submitted in 1992. Since that time many new capabilities have been added, old ones have been improved, and the code has been made more portable and user-friendly, resulting in the present improved version 6.5. The methods used are variational or conventional transition state theory and multidimensional semiclassical adiabatic and large-curvature approximations for tunneling and nonclassical reflection. Rate constants may be calculated for canonical or microcanonical ensembles or for specific vibrational states of selected modes with translational, rotational, and other vibrational modes treated thermally. Bimolecular and unimolecular reactions and gas-phase, solid-state, and gas-solid interface reactions are all included. Potential energy surfaces may be global analytic functions or implicit functions defined by interpolation from input energies, gradients, and force constants (Hessian matrices) at selected points on a reaction path. The data needed for the dynamics calculations may also be calculated from a global potential energy surface with more accurate calculations at stationary points. The program calculates reaction paths by the Euler, Euler stabilization, or Page-McIver methods. Variational transition states are optimized from among a one-parameter sequence of generalized transition states orthogonal to the reaction path. Tunneling probabilities are calculated by numerical quadrature, using either the centrifugal-dominant-small-curvature approximation, the large-curvature-version-3 approximation, and/or optimized multidimensional tunneling approximations. In the large-curvature case the tunneling probabilities may be summed over final vibrational states for exoergic reactions or initial vibrational states for endoergic reactions.

AB - POLYRATE is a computer program for the calculation of chemical reaction rates of polyatomic species (and also atoms and diatoms as special cases). Version 1.1 was submitted to the CPC Program Library in 1987, and version 4.0.1 was submitted in 1992. Since that time many new capabilities have been added, old ones have been improved, and the code has been made more portable and user-friendly, resulting in the present improved version 6.5. The methods used are variational or conventional transition state theory and multidimensional semiclassical adiabatic and large-curvature approximations for tunneling and nonclassical reflection. Rate constants may be calculated for canonical or microcanonical ensembles or for specific vibrational states of selected modes with translational, rotational, and other vibrational modes treated thermally. Bimolecular and unimolecular reactions and gas-phase, solid-state, and gas-solid interface reactions are all included. Potential energy surfaces may be global analytic functions or implicit functions defined by interpolation from input energies, gradients, and force constants (Hessian matrices) at selected points on a reaction path. The data needed for the dynamics calculations may also be calculated from a global potential energy surface with more accurate calculations at stationary points. The program calculates reaction paths by the Euler, Euler stabilization, or Page-McIver methods. Variational transition states are optimized from among a one-parameter sequence of generalized transition states orthogonal to the reaction path. Tunneling probabilities are calculated by numerical quadrature, using either the centrifugal-dominant-small-curvature approximation, the large-curvature-version-3 approximation, and/or optimized multidimensional tunneling approximations. In the large-curvature case the tunneling probabilities may be summed over final vibrational states for exoergic reactions or initial vibrational states for endoergic reactions.

UR - http://www.scopus.com/inward/record.url?scp=58149325341&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=58149325341&partnerID=8YFLogxK

U2 - 10.1016/0010-4655(95)00037-G

DO - 10.1016/0010-4655(95)00037-G

M3 - Article

VL - 88

SP - 341

EP - 343

JO - Computer Physics Communications

JF - Computer Physics Communications

SN - 0010-4655

IS - 2-3

ER -