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ChemRate

A Calculational Data Base for Unimolecular Reaction

Vladimir Mokrushin, Wing Tsang
National Institute of Standards and Technology Gaithersburg, MD 20899, U.S.A.

Summary

ChemRate is a program that contains data bases containing experimental results on unimolecular reactions, information pertaining to transition state and  molecular structures necessary for the calculation of high pressure rate constants and thermal functions respectively. It contains a master equation solver so that rate constants for unimolecular reactions in the energy transfer region and chemical activation processes under steady and non-steady state conditions can be determined on the basis of RRKM theory.

Features

• Calculates high pressure  rate constants of all  unimolecular reactions on the basis of transition state theory.
• Determines specific rate constants on the basis of RRKM theory.
• Treats multichannel reactions including chemical activation processes under equilibrium and non-equilibrium conditions. Calculates steady state rate constant as well as time-dependent rate constants.
• Carry out calculations with any initial distribution.
• Compute thermofunctions (Cp, D S°, DH°, pK, etc.) at any temperature.
• Simple treatment of bimolecular reactions.
• Calculates thermodynamic properties and rate constants from Gaussian file.
• Treats hindered rotors.
• Treats tunneling.
• Multicomponent buffer gas.
• Fit computed results in various ways.
• Compare computed results with experimental data.
• Easy to build time-dependent distribution functions, rate constants, and concentration.

Databases:

• Create and support data base of component and reaction; standard heat of formation, frequencies, external and internal rotations, collision parameters, geometry data, experimental data, etc. Possibility to define collisional parameters between any pair of collision participants.
• ChemRate includes complete NIST Kinetic Data Base which contains contains more than 53000 experimental data for almost 14000 reactions and JANAF Tables.

Technical:

Application contains follow tools:

• Content-sensitive help.
• 3D molecule geometry viewer.
• Get data from GAUSSIAN output file.
• Search for internal rotors and compute their moments of inertia.
• Compute Lenard-Jones parameters from critical T and P.
• Graphical presentation of data including 3D view.
• Data exchange between other Windows application (Word, Excel, Access, etc.) by copy & paste technique.

Minimum requirements:

• Pentium 90 processor
• Windows 95/98, Windows NT
• 32 Mb RAM*
• 100 Mb hard drive space
  * Application itself does not required much RAM or disk space but during the computation you may need many additional resources.

 

Workspace	Database

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Changes last made on: April 19, 2000