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Article
A New Set of Potential Energy Surfaces for HCO: Influence of Renner-Teller Coupling on the Bound and Resonance Vibrational States
Journal of Chemical Physics
  • Steve Alexandre Ndengué
  • Richard Dawes, Missouri University of Science and Technology
  • Hua Guo
Abstract
It is commonly understood that the Renner-Teller effect can strongly influence the spectroscopy of molecules through coupling of electronic states. Here we investigate the vibrational bound states and low-lying resonances of the formyl radical treating the Renner-Teller coupled X2A' and Ã2A" states using the MultiConfiguration Time Dependent Hartree (MCTDH) method. The calculations were performed using the improved relaxation method for the bound states and a recently published extension to compute resonances. A new set of accurate global potential energy surfaces were computed at the explicitly correlated multireference configuration interaction (MRCI-F12) level and yielded remarkably close agreement with experiment in this application and thus enable future studies including photodissociation and collisional dynamics. The results show the necessity of including the large contribution from a Davidson correction in the electronic structure calculations in order to appreciate the relatively small effect of the Renner-Teller coupling on the states considered here.
Department(s)
Chemistry
Research Center/Lab(s)
Center for High Performance Computing Research
Keywords and Phrases
  • Electronic structure,
  • Molecular physics,
  • Photodissociation,
  • Positive ions,
  • Potential energy surfaces,
  • Quantum chemistry,
  • Resonance, Collisional dynamics,
  • Electronic structure calculations,
  • Global potential energy surfaces,
  • Multi reference configuration interactions,
  • Multiconfiguration,
  • Relaxation methods,
  • Renner-Teller couplings,
  • Renner-Teller effect, Potential energy
Document Type
Article - Journal
Document Version
Final Version
File Type
text
Language(s)
English
Rights
© 2016 American Institute of Physics (AIP), All rights reserved.
Publication Date
6-1-2016
Citation Information
Steve Alexandre Ndengué, Richard Dawes and Hua Guo. "A New Set of Potential Energy Surfaces for HCO: Influence of Renner-Teller Coupling on the Bound and Resonance Vibrational States" Journal of Chemical Physics Vol. 144 Iss. 24 (2016) ISSN: 0021-9606
Available at: http://works.bepress.com/richard_dawes/94/