This is a Python implementation of the potential surface for the LiCN ⇌ LiNC isomerization reaction. The code is based on the equations and parameters from Ref. [1] with corrections for two parameters according to Ref. [2].
This code has been published as part of the following paper. Please cite this paper if you wish to reuse the code for your own publication:
M. M. Schleeh, J. Reiff, P. L. García-Müller, R. M. Benito, F. Borondo, J. Main, and R. Hernandez, “Mean first-passage times for solvated LiCN isomerization at intermediate to high temperatures,” J. Chem. Phys. 156, 034103 (2022), doi:10.1063/5.0065090.
| [1] | R. Essers, J. Tennyson, and P. E. S. Wormer, “An SCF potential energy surface for lithium cyanide,” Chem. Phys. Lett. 89, 223–227 (1982), doi:10.1016/0009-2614(82)80046-8. |
| [2] | J. Tennyson, “LiCN/LiNC potential surface procedure,” Private communication. |