I am getting a rate coefficient (Barts-Widom Phenomenological) to be zero for a unimolecular decomposition reaction. Similar reaction with another conformer of the same molecule gives some rate coefficient value. Kindly help.
Check if the frequencies and rotational constants are correctly added. Few important line should be checked
1. Imaginary frequency
2. Lower vibrational modes
3. Rotational constnat
4. Forward and reverse barrier for tunneling
5. It is better to check each line( sometime too many unwanted line when using cml converter.
6. Run TST file for single channel using TST code and see if everything's are OK.
7. If you are running pressure dependent, Check del E and sigma value.
8. Check if the barrier height is correctly showing when opening the input file in Firefox or explorer.
Thanks Akbar Ali Mohamad for your response. I have been checking for some of the above points you mentioned, still have not found any issue. However, some of the points are still to be checked thoroughly. Anyways thank you once again.
- Badges
- Science method
- Similar topics
- Biological Science
- Ecology