ABCRATE

A program for the calculation of atom-diatom reaction rates

Bruce C. Garrett, Gillian C. Lynch, Thomas C. Allison, Donald G. Truhlar

Research output: Contribution to journalArticle

16 Citations (Scopus)

Abstract

ABCRATE is a computer program for the calculation of atom-diatom chemical reaction rates for systems with collinear-dominated dynamics. The dynamical methods used are conventional or generalized transition state theory (GTST) and multidimensional semiclassical approximations for tunneling and nonclassical reflection. The GTST methods included in this version of the program are the canonical and improved canonical variational transition state theory (VTST) and the canonical unified statistical (CUS) method. Rate constants may be calculated for canonical ensembles or for specific vibrational states of selected modes with translational, rotational, and other vibrational modes treated thermally. The potential energy surface required by the program may be a global or semiglobal analytic function. The reaction path is calculated as the path of steepest descent in mass-scaled coordinates from a collinear saddle point, and vibrations transverse to the reaction path are treated by curvilinear internal coordinates. The vibrational modes are quantized, and anharmonicity may be included by various options, including the WKB approximation for bond stretches and the centrifugal oscillator approximation through quartic terms for the curvilinear bend coordinate. Tunneling probabilities are calculated by a variety of semiclassical methods, in particular zero-curvature tunneling (ZCT), small-curvature tunneling (SCT), large-curvature tunneling (LCT), least-action tunneling (LAT), and the microcanonical optimized multidimensional tunneling (μOMT) methods.

Original languageEnglish (US)
Pages (from-to)47-54
Number of pages8
JournalComputer Physics Communications
Volume109
Issue number1
StatePublished - Mar 1998
Externally publishedYes

Fingerprint

Potential energy surfaces
algae
Reaction rates
Computer program listings
Chemical reactions
Rate constants
Statistical methods
reaction kinetics
Atoms
atoms
curvature
vibration mode
transverse oscillation
Wentzel-Kramer-Brillouin method
analytic functions
descent
saddle points
approximation
vibrational states
chemical reactions

Keywords

  • Chemical reaction rates
  • Kinetics
  • Tunneling
  • Variational transition state theory

ASJC Scopus subject areas

  • Computer Science Applications
  • Physics and Astronomy(all)

Cite this

Garrett, B. C., Lynch, G. C., Allison, T. C., & Truhlar, D. G. (1998). ABCRATE: A program for the calculation of atom-diatom reaction rates. Computer Physics Communications, 109(1), 47-54.

ABCRATE : A program for the calculation of atom-diatom reaction rates. / Garrett, Bruce C.; Lynch, Gillian C.; Allison, Thomas C.; Truhlar, Donald G.

In: Computer Physics Communications, Vol. 109, No. 1, 03.1998, p. 47-54.

Research output: Contribution to journalArticle

Garrett, BC, Lynch, GC, Allison, TC & Truhlar, DG 1998, 'ABCRATE: A program for the calculation of atom-diatom reaction rates', Computer Physics Communications, vol. 109, no. 1, pp. 47-54.
Garrett BC, Lynch GC, Allison TC, Truhlar DG. ABCRATE: A program for the calculation of atom-diatom reaction rates. Computer Physics Communications. 1998 Mar;109(1):47-54.
Garrett, Bruce C. ; Lynch, Gillian C. ; Allison, Thomas C. ; Truhlar, Donald G. / ABCRATE : A program for the calculation of atom-diatom reaction rates. In: Computer Physics Communications. 1998 ; Vol. 109, No. 1. pp. 47-54.
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