|
|
ChemRate
A Calculational Database for Unimolecular Reaction
Vladimir Mokrushin, Wing Tsang
National Institute of Standards and Technology
Gaithersburg, MD 20899, U.S.A.
Click on the link below to download free evaluation version of ChemRate.
Summary
ChemRate is a program that contains databases 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.
Flow Sheet for The Calculation of Unimolecular Reactions
Databases of Transition States
and Molecular Properties
|
|
Databases for Experimental Results
|
|
|
|
Calculator for Density and
Sum of States Specific Rates
|
|
Calculator for High Pressure
Rate Constants Thermal Functions
|
|
|
|
|
Master Equation Solver
Distribution Functions
Rate Constants for All Conditions
|
|
Curve Fitting Routines
Appropriate Forms for Simulation
|
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:
- Creates and accesses the database of components and reactions. The database includes:
standard heat of formation, frequencies, external and internal rotations, collision
parameters, geometry, experimental data. Possibility to define collisional parameters
between any pair of collision participants.
Technical:
Application contains follow tools:
- Content-sensitive help.
- 3D molecule geometry viewer.
- Import data from GAUSSIAN output file.
- Find internal rotors and compute moments of inertia.
- Compute Lenard-Jones parameters from critical T and P.
- Graphical presentation of data including 3D view.
- Data exchange between other Windows applications (Word, Excel, Access, etc.) by
copy & paste.
Requirements:
- Pentium II 400 processor
- Windows 95/98/NT/2000/XP
- 128 Mb RAM
- 100 Mb hard drive space
Workspace
Click to see enlarged image
|
Database
Click to see enlarged image
|
|
|
