KinTran

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.

Down­load Kin­Tran (zipped exe­cutable com­piled for Windows7/Windows8)

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.

Kin­Tran usage

To start Kin­Tran use the com­mand:

kin­tran <inputfile.inp>

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

Cal­cu­la­tions exam­ples

Here are some Kin­Tran cal­cu­la­tion exam­ples (input and out­put files in a rar archive).