| Full text | |
| Author(s): |
Han, Shanyu
;
Oliveira-Filho, Antonio G. S.
;
Shu, Yinan
;
Truhlar, Donald G.
;
Guo, Hua
Total Authors: 5
|
| Document type: | Journal article |
| Source: | ChemPhysChem; v. 23, n. 8, p. 9-pg., 2022-03-14. |
| Abstract | |
We present a new full-dimensional diabatic potential energy matrix (DPEM) for electronically nonadiabatic collisions of OH(A (2)sigma(+)) with H-2, and we calculate the probabilities of electronically adiabatic inelastic collisions, nonreactive quenching, and reactive quenching to form H2O+H. The DPEM was fitted using a many-body expansion with permutationally invariant polynomials in bond-order functions to represent the many-body part. The dynamics calculations were carried out with the fewest-switches with time uncertainty and stochastic decoherence (FSTU/SD) semiclassical trajectory method. We present results both for head-on collisions (impact parameter b equal to zero) and for a full range of impact parameters. The results are compared to experiment and to earlier FSTU/SD and quantum dynamics calculations with a previously published DPEM. The various theoretical results all agree that nonreactive quenching dominates reactive quenching, but there are quantitative differences between the two DPEMs and between the b=0 results and the all-b results, especially for the probability of reactive quenching. (AU) | |
| FAPESP's process: | 20/08553-2 - Computational spectroscopy of diatomic molecules |
| Grantee: | Antonio Gustavo Sampaio de Oliveira Filho |
| Support Opportunities: | Regular Research Grants |