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Title: A new set of potential energy surfaces for HCO: Influence of Renner-Teller coupling on the bound and resonance vibrational states

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 X̃2A' 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. Here, 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.
Authors:
 [1] ;  [1] ;  [2]
  1. Missouri Univ. of Science and Technology, Rolla, MO (United States)
  2. Univ. of New Mexico, Albuquerque, NM (United States)
Publication Date:
Grant/Contract Number:
SC0010616; FG02-05ER15694
Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 144; Journal Issue: 24; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Research Org:
Univ. of Missouri, Rolla, MO (United States)
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
OSTI Identifier:
1467574
Alternate Identifier(s):
OSTI ID: 1259194

Ndengué, Steve Alexandre, Dawes, Richard, and Guo, Hua. A new set of potential energy surfaces for HCO: Influence of Renner-Teller coupling on the bound and resonance vibrational states. United States: N. p., Web. doi:10.1063/1.4954374.
Ndengué, Steve Alexandre, Dawes, Richard, & Guo, Hua. A new set of potential energy surfaces for HCO: Influence of Renner-Teller coupling on the bound and resonance vibrational states. United States. doi:10.1063/1.4954374.
Ndengué, Steve Alexandre, Dawes, Richard, and Guo, Hua. 2016. "A new set of potential energy surfaces for HCO: Influence of Renner-Teller coupling on the bound and resonance vibrational states". United States. doi:10.1063/1.4954374. https://www.osti.gov/servlets/purl/1467574.
@article{osti_1467574,
title = {A new set of potential energy surfaces for HCO: Influence of Renner-Teller coupling on the bound and resonance vibrational states},
author = {Ndengué, Steve Alexandre and Dawes, Richard and Guo, Hua},
abstractNote = {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 X̃2A' 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. Here, 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.},
doi = {10.1063/1.4954374},
journal = {Journal of Chemical Physics},
number = 24,
volume = 144,
place = {United States},
year = {2016},
month = {6}
}