KinTran is a program plug-in for calculations of thermodynamic parameters of reactions and kinetic coefficients of the elementary reactions. KinTran uses the data files (.mou) prepared by Moltran (build number 2134 and newer) after processing of quantum chemical results obtained with many well-known quantum chemistry packages.
KinTran calculations are based on:
1. Rigid rotor — harmonic oscillator (RRHO) ideal-gas approximation for the calculations of the thermodynamic fucntions of the individual reaction participants and TS.
2. Hess law for the reaction thermodynamics
3. Conventional transition state theory for the reaction rate coefficients of elementary reactions taking into account the tunneling coefficients calculated by Wigner and Skodje-Truhlar theories. The reactions of various molecularity can be considered.
To start KinTran use the command:
The <inputfile.inp> is a command file containg the description of reagents, products, transition states and reaction conditions. The program will produce the file <inputfile>.out containing the results.
Keywords of the input file
The basic input file keywords are:
REACT name <reagent_file.mou> [Etot=total_energy_in_au] [Mult=m] [RotNum=n]
PROD name <product_file.mou> [Etot=total_energy_in_au] [Mult=m] [RotNum=n]
TS name <ts_file.mou> [Etot=total_energy_in_au] [Mult=m] [RotNum=n] [Vim=imaginary_freq_cm-1]
COND [Temp=temperature_in_K] [Pres=pressure_in_Pa]
KEFF Concentration Order
Name is an arbitrary name of a reagent, product or TS. xxx_file.mou is a Moltran mou-file containing the processed data of QC calculations. It should contain the structure, energy and thrmodynamic parameters of the corresponding molecule. The total energy of the molecule, multiplicities, rotation symmetry numbers can be adjusted using the Etot= , Mult=, and RotNum= parameters. For TS, the imaginary frequency can be also adjusted using the Vim= parameter. The number of REACT and PROD keywords should be equal to the number of reagents and products. Only single TS keyword should be present in the input file. COND is not obligatory (standard conditions are assumed if it is absent). KEFF allows calculating the effective (apparent) rate constant as Keff = Ktrue * Concentration^Order.
The keywords can follow in any order, single keyword by line. Keyword can be commented by ! sign at the first line position. Blank line is considered as the end of the keyword sequence independently on the further file content.
Default conditions for calculations: T=298.15K P=10 kPa
Here are some KinTran calculation examples (input and output files in a rar archive).