Influence of Renner-Teller Coupling between Electronic States on H + CO Inelastic Scattering

Abstract

We examine the excitation of carbon monoxide from its rovibrational ground state via collisions with a hydrogen atom. Calculations employ the Multi-Configuration Time-Dependent Hartree method and treat the nonadiabatic dynamics with the inclusion of both the ground and the Renner-Teller coupled first excited electronic states. For this purpose, a new set of recently presented global HCO Potential Energy Surfaces (PESs) that cover the 0-3 eV range of energy is used. The results obtained here considering only the ground state (without the Renner-Teller coupling) are in qualitative agreement with those available in the literature. The Renner-Teller effect is known to have an important effect on the spectroscopy of the system, and its inclusion and effects on the dynamics for the processes described in this paper are fairly significant also. The results of this study indicate that for certain very particular initial conditions rather dramatic effects can be observed.

Department(s)

Chemistry

Research Center/Lab(s)

Center for High Performance Computing Research

Comments

This research was supported by the U.S. Department of Energy Office of Science, Office of Basic Energy Science Award No. DE-SC0010616

Keywords and Phrases

Atoms; Carbon Monoxide; Electronic States; Excited States; Ground State; Inelastic Scattering; Potential Energy; Quantum Chemistry, Excited Electronic State; Hydrogen Atoms; Initial Conditions; Non-Adiabatic Dynamics; Renner-Teller Couplings; Renner-Teller Effect; Rovibrational; Time-Dependent Hartree Method, Positive Ions

International Standard Serial Number (ISSN)

1089-5639; 1520-5215

Document Type

Article - Journal

Document Version

Citation

File Type

text

Language(s)

English

Rights

© 2018 American Chemical Society (ACS), All rights reserved.

Publication Date

01 Aug 2018

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