Quantum dynamics of vibration-vibration energy transfer for vibrationally excited HF colliding with H2.
J Comput Chem
; 40(10): 1084-1090, 2019 Apr 15.
Article
em En
| MEDLINE
| ID: mdl-30306602
ABSTRACT
The rate constants for H2 -HF energy transfer processes, especially for those in vibrationally excited states, are very demanding in astrophysics and chemical laser engineering, especially for those in vibrationally excited states. Based on our recent potential energy surface, we used the coupled-states approximation including the nearest neighboring Coriolis couplings with energy-based local basis set to perform dynamics calculation for the H2 -HF energy transfer system. Rate constants for vibrational transitions (1; 3) â (0; 4), (1; 3) â (2; 2), and (0; 3) â (1; 2) were obtained. For state-to-state rate constants, transitions that have no internal angular momentum gap dominate at high temperatures. The vibrational-resolved rate constant for (1; 3) â (0; 4) initially decreases and then increases with the temperature, while those for (1; 3) â (2; 2), and (0; 3) â (1; 2) transitions monotonically increase. The calculated rate constants are in good agreement with the available experimental results. These dynamical data can be further applied to the numerical simulation of hydrogen fluoride chemical laser. © 2018 Wiley Periodicals, Inc.
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1
Base de dados:
MEDLINE
Idioma:
En
Revista:
J Comput Chem
Assunto da revista:
QUIMICA
Ano de publicação:
2019
Tipo de documento:
Article
País de afiliação:
China