Energy transfer between vibrationally excited carbon monoxide based on a highly accurate six-dimensional potential energy surface
Abstract
Energy transfer between vibrational modes can be quite facile, and it has been proposed as the dominant mechanism for energy pooling in extreme environments such as nonthermal plasmas and laser cavities. To understand such processes, we perform quasi-classical trajectory studies of CO(v) + CO(v) collisions on a new full-dimensional potential energy surface fit to high-level ab initio data using a neural network method and examine the key vibrational energy transfer channels. In addition to the highly efficient CO(v + 1) + CO(v − 1) channel, there exists a significant, sometimes dominant, CO(v + 2) + CO(v − 2) channel for large v states at low collision energies. The latter is shown to stem from the substantially increased interaction between highly vibrationally excited CO, which has a much larger dipole moment than at its equilibrium bond length. Finally, the vibrational state-specific cross sections and their energy dependence on the thermal range are predicted from a limited dataset using Gaussian process regression. The relevance of these results to plasma chemistry and laser engineering and the recently observed flipping of highly vibrationally excited CO adsorbates on a cold NaCl surface is discussed.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Aug 06, 2020
- Source ID
- 10.1063/5.0015101
Entities
People
- Hua Guo
- Joel Bowman
- Jun Chen
- Jun Li
Organizations
- Alexander von Humboldt Foundation
- Army Research Office
- Chongqing University
- Emory University
- National Aeronautics and Space Administration
- National Natural Science Foundation of China
- University of New Mexico