Lesson 2 -- k(T) with simple TST and Eckart tunneling

Objective: Calculate thermal rate constants of the hydrogen abstraction by hydroxyl radical at ethane, C2H6 + OH = C2H5 + HOH, using the simple TST method with Eckart tunneling correction.

Prerequisite: In order to calculate Eckart tunneling correction for the reaction, information of the products are needed (Information for the reactants and TS can be found in lesson 1)

• C2H5_BHHLYP_ccpvdz.log: Product - ethyl radical C2H5.

• H2O_BHHLYP_ccpvdz.log: Product - water H2O.

Procedure: In the TheRate^? GUI,

1. Open the TheRate input file C2H6-OH.kinetic.inp which was created in Lesson 1
2. Click on the Reverse check box in the "Reaction Sym. No" section and enter the value of "2" --> the "Product" tab will appear
3. In the "Tunneling" section: choose "Eckart"
4. In the "Product" tab: Add the two products C2H5 and H2O as in step 7 in Lesson 1
5. Save the new TheRate^? input file as C2H6-OH_TST-Eckart.kinetics.inp
6. Click on "Submit" button in order to have the input run.
7. Save the output file as: C2H6-OH_TST-Eckart.kinetics.out
8. View the output OR plot the results

Notes: In the case that you have the output files in .FChk format, the procedure is the same as that for .log files

• C2H5_BHHLYP_ccpvdz.FChk: Fchk file for ethyl radical

• H2O.Fchk: Fchk file for H2O