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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

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 $$ \tilde{X} $$2A' 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]
+ Show Author Affiliations
  1. Missouri Univ. of Science and Technology, Rolla, MO (United States)
  2. Univ. of New Mexico, Albuquerque, NM (United States)
Publication Date:
Research Org.:
Univ. of Missouri, Rolla, MO (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1467574
Alternate Identifier(s):
OSTI ID: 1259194
Grant/Contract Number:  
SC0010616; FG02-05ER15694
Resource 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)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

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., 2016. Web. doi:10.1063/1.4954374.
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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. https://doi.org/10.1063/1.4954374
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Ndengué, Steve Alexandre, Dawes, Richard, and Guo, Hua. Wed . "A new set of potential energy surfaces for HCO: Influence of Renner-Teller coupling on the bound and resonance vibrational states". United States. https://doi.org/10.1063/1.4954374. https://www.osti.gov/servlets/purl/1467574.
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@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 $ \tilde{X} $2A' 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 = {Wed Jun 22 00:00:00 EDT 2016},
month = {Wed Jun 22 00:00:00 EDT 2016}
}
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https://doi.org/10.1063/1.4954374
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Works referenced in this record:

A K -dependent adiabatic approximation to the Renner–Teller effect for triatomic molecules
journal, January 2002

  • Yu, Hua-Gen; Muckerman, James T.; Sears, Trevor J.
  • The Journal of Chemical Physics, Vol. 116, Issue 4
  • DOI: 10.1063/1.1427707

A theoretical study of the absorption spectrum of singlet CH 2
journal, February 2000

Calculation and selective population of vibrational levels with the Multiconfiguration Time-Dependent Hartree (MCTDH) algorithm
journal, October 2006

Communication: An accurate global potential energy surface for the ground electronic state of ozone
journal, November 2013

  • Dawes, Richard; Lolur, Phalgun; Li, Anyang
  • The Journal of Chemical Physics, Vol. 139, Issue 20
  • DOI: 10.1063/1.4837175

Infrared Spectrum of HCO
journal, November 1964

  • Milligan, Dolphus E.; Jacox, Marilyn E.
  • The Journal of Chemical Physics, Vol. 41, Issue 10
  • DOI: 10.1063/1.1725669

Communication: Highly accurate ozone formation potential and implications for kinetics
journal, August 2011

  • Dawes, Richard; Lolur, Phalgun; Ma, Jianyi
  • The Journal of Chemical Physics, Vol. 135, Issue 8
  • DOI: 10.1063/1.3632055

Automated construction of potential energy surfaces
journal, September 2015

The discrete variable representation of a triatomic Hamiltonian in bond length–bond angle coordinates
journal, September 1992

  • Wei, Hua; Carrington, Tucker
  • The Journal of Chemical Physics, Vol. 97, Issue 5
  • DOI: 10.1063/1.463044

Resonant vibrational excitation of CO 2 by electron impact: Nuclear dynamics on the coupled components of the 2 Π u resonance
journal, April 2003

Product representation of potential energy surfaces
journal, May 1996

  • Jäckle, A.; Meyer, H. ‐D.
  • The Journal of Chemical Physics, Vol. 104, Issue 20
  • DOI: 10.1063/1.471513

The unimolecular dissociation of HCO: I. Oscillations of pure CO stretching resonance widths
journal, March 1995

  • Werner, Hans‐Joachim; Bauer, Cornelia; Rosmus, Pavel
  • The Journal of Chemical Physics, Vol. 102, Issue 9
  • DOI: 10.1063/1.468588

Ab initio study of the photodissociation of HCO in the first absorption band: Three-dimensional wave packet calculations including the X̃ 2 A′ − Ã 2 A ″ Renner–Teller coupling
journal, February 1997

  • Loettgers, Andrea; Untch, Agathe; Keller, Hans-Martin
  • The Journal of Chemical Physics, Vol. 106, Issue 8
  • DOI: 10.1063/1.473979

Experimental and theoretical studies of the electronic transitions of BeC
journal, December 2012

  • Barker, Beau J.; Antonov, Ivan O.; Merritt, Jeremy M.
  • The Journal of Chemical Physics, Vol. 137, Issue 21
  • DOI: 10.1063/1.4768548

Potential optimized discrete variable representation
journal, March 1992

Calculated vibrational states of ozone up to dissociation
journal, February 2016

  • Ndengué, Steve; Dawes, Richard; Wang, Xiao-Gang
  • The Journal of Chemical Physics, Vol. 144, Issue 7
  • DOI: 10.1063/1.4941559

Nonadiabatic theory of triatomics: General formalism and application to Renner–Teller and conical‐intersection effects
journal, August 1988

  • Petrongolo, Carlo
  • The Journal of Chemical Physics, Vol. 89, Issue 3
  • DOI: 10.1063/1.455181

Further Generalization and Numerical Implementation of Pseudo-Time SchrÖDinger Equations for Quantum Scattering Calculations
journal, July 2002

  • Mandelshtam, Vladimir A.; Neumaier, Arnold
  • Journal of Theoretical and Computational Chemistry, Vol. 01, Issue 01
  • DOI: 10.1142/S0219633602000142

Laser photoelectron spectroscopy of the formyl anion
journal, March 1986

  • Murray, Kermit K.; Miller, Thomas M.; Leopold, Doreen G.
  • The Journal of Chemical Physics, Vol. 84, Issue 5
  • DOI: 10.1063/1.450371

Global potential energy surface, vibrational spectrum, and reaction dynamics of the first excited (Ã A2′) state of HO2
journal, October 2010

  • Li, Anyang; Xie, Daiqian; Dawes, Richard
  • The Journal of Chemical Physics, Vol. 133, Issue 14
  • DOI: 10.1063/1.3490642

Axis Switching in the Transition of HCO: Determination of Molecular Geometry
journal, October 1975

  • Brown, J. M.; Ramsay, D. A.
  • Canadian Journal of Physics, Vol. 53, Issue 19
  • DOI: 10.1139/p75-269

The HCO B̃2A′ ↔ X̃2A′ System: Fluorescence Excitation and Stimulated Emission Pumping Spectra
journal, July 1993

  • Adamson, G. W.; Zhao, X. S.; Field, R. W.
  • Journal of Molecular Spectroscopy, Vol. 160, Issue 1
  • DOI: 10.1006/jmsp.1993.1154

Photofragment excitation spectroscopy of the formyl (HCO/DCO) radical: Linewidths and predissociation rates of the A ̃( A ‘) state
journal, February 1991

  • Loison, Jean‐Christophe; Kable, Scott H.; Houston, Paul L.
  • The Journal of Chemical Physics, Vol. 94, Issue 3
  • DOI: 10.1063/1.459953

A direct relaxation method for calculating eigenfunctions and eigenvalues of the schrödinger equation on a grid
journal, June 1986

Dynamically weighted multiconfiguration self-consistent field: Multistate calculations for F+H2O→HF+OH reaction paths
journal, April 2004

  • Deskevich, Michael P.; Nesbitt, David J.; Werner, Hans-Joachim
  • The Journal of Chemical Physics, Vol. 120, Issue 16
  • DOI: 10.1063/1.1667468

CO product distributions from the visible photodissociation of HCO
journal, December 1992

  • Neyer, D. W.; Kable, S. H.; Loison, J‐C.
  • The Journal of Chemical Physics, Vol. 97, Issue 12
  • DOI: 10.1063/1.463330

A theoretical study on the potential surfaces of the lower electronic states of HCO
journal, March 1979

  • Tanaka, Kiyoshi; Davidson, Ernest R.
  • The Journal of Chemical Physics, Vol. 70, Issue 6
  • DOI: 10.1063/1.437828

Computation of vibrational energy levels and eigenstates of fluoroform using the multiconfiguration time-dependent Hartree method
journal, December 2008

  • Doriol, Loïc Joubert; Gatti, Fabien; Iung, Christophe
  • The Journal of Chemical Physics, Vol. 129, Issue 22
  • DOI: 10.1063/1.3020716

The unimolecular dissociation of HCO: A spectroscopic study of resonance energies and widths
journal, July 1995

  • Tobiason, Joseph D.; Dunlop, James R.; Rohlfing, Eric A.
  • The Journal of Chemical Physics, Vol. 103, Issue 4
  • DOI: 10.1063/1.470699

CO Dimer: New Potential Energy Surface and Rovibrational Calculations
journal, June 2013

  • Dawes, Richard; Wang, Xiao-Gang; Carrington, Tucker
  • The Journal of Physical Chemistry A, Vol. 117, Issue 32
  • DOI: 10.1021/jp404888d

Photodissociation dynamics of state‐selected resonances of HCO X ̃  2 A ’ prepared by stimulated emission pumping
journal, January 1995

  • Neyer, David W.; Luo, Xin; Burak, Itamar
  • The Journal of Chemical Physics, Vol. 102, Issue 4
  • DOI: 10.1063/1.468896

Recursion polynomial expansion of the Green’s function with absorbing boundary conditions: Calculations of resonances of HCO by filter diagonalization
journal, November 1995

  • Grozdanov, Tasko P.; Mandelshtam, Vladimir A.; Taylor, Howard S.
  • The Journal of Chemical Physics, Vol. 103, Issue 18
  • DOI: 10.1063/1.470217

Laser‐induced fluorescence in the B ̃– X ̃ system of the HCO radical
journal, December 1990

  • Sappey, Andrew D.; Crosley, David R.
  • The Journal of Chemical Physics, Vol. 93, Issue 11
  • DOI: 10.1063/1.459391

A preconditioned inexact spectral transform method for calculating resonance energies and widths, as applied to HCO
journal, January 2002

  • Poirier, Bill; Carrington, Tucker
  • The Journal of Chemical Physics, Vol. 116, Issue 4
  • DOI: 10.1063/1.1428752

Size consistency in the dilute helium gas electronic structure
journal, December 1977

The photochemistry of the formyl radical: Energy content of the photoproducts
journal, May 1990

  • Kable, Scott H.; Loison, Jean‐Christophe; Houston, Paul L.
  • The Journal of Chemical Physics, Vol. 92, Issue 10
  • DOI: 10.1063/1.458311

Ab initio study of the Renner–Teller effect in the 2Π electronic state of the OHF− anion
journal, May 2008

A b i n i t i o calculations of electronic and vibrational energies of HCO and HOC
journal, July 1986

  • Bowman, Joel M.; Bittman, Joseph S.; Harding, Lawrence B.
  • The Journal of Chemical Physics, Vol. 85, Issue 2
  • DOI: 10.1063/1.451246

Non-Born–Oppenheimer molecular dynamics of the spin-forbidden reaction O( 3 P) + CO( X  1 Σ + ) → CO 2 (X̃Σg+1)
journal, October 2013

  • Jasper, Ahren W.; Dawes, Richard
  • The Journal of Chemical Physics, Vol. 139, Issue 15
  • DOI: 10.1063/1.4825204

Comparison of Chebyshev, Faber, and Lanczos propagation-based methods for calculating resonances
journal, March 2000

  • Xie, Daiqian; Chen, Rongqing; Guo, Hua
  • The Journal of Chemical Physics, Vol. 112, Issue 12
  • DOI: 10.1063/1.481096

The unimolecular dissociation of HCO. II. Comparison of calculated resonance energies and widths with high‐resolution spectroscopic data
journal, September 1996

  • Keller, Hans‐Martin; Floethmann, Heiner; Dobbyn, Abigail J.
  • The Journal of Chemical Physics, Vol. 105, Issue 12
  • DOI: 10.1063/1.472347

Nonadiabatic Nuclear Dynamics after Valence Ionization of H 2 O †
journal, September 2010

  • Eroms, Matthis; Jungen, Martin; Meyer, Hans-Dieter
  • The Journal of Physical Chemistry A, Vol. 114, Issue 36
  • DOI: 10.1021/jp103659f

Accurate quantum mechanical study of the Renner-Teller effect in the singlet CH 2
journal, October 2011

  • Zhang, Zhijun; Ma, Haitao; Bian, Wensheng
  • The Journal of Chemical Physics, Vol. 135, Issue 15
  • DOI: 10.1063/1.3651081

Quantum dynamics of Renner–Teller vibronic coupling: The predissociation of HCO
journal, October 1993

  • Goldfield, Evelyn M.; Gray, Stephen K.; Harding, Lawrence B.
  • The Journal of Chemical Physics, Vol. 99, Issue 8
  • DOI: 10.1063/1.465933

Nitrous oxide dimer: A new potential energy surface and rovibrational spectrum of the nonpolar isomer
journal, October 2010

  • Dawes, Richard; Wang, Xiao-Gang; Jasper, Ahren W.
  • The Journal of Chemical Physics, Vol. 133, Issue 13
  • DOI: 10.1063/1.3494542

Resonances of HCO Computed Using an Approach Based on the Multiconfiguration Time-Dependent Hartree Method
journal, June 2015

  • Ndengué, Steve Alexandre; Dawes, Richard; Gatti, Fabien
  • The Journal of Physical Chemistry A, Vol. 119, Issue 50
  • DOI: 10.1021/acs.jpca.5b04642

Quantum scattering calculations for ro-vibrational de-excitation of CO by hydrogen atoms
journal, May 2015

  • Song, Lei; Balakrishnan, N.; van der Avoird, Ad
  • The Journal of Chemical Physics, Vol. 142, Issue 20
  • DOI: 10.1063/1.4921520

CO product distribution from metastable levels of HCO X ̃  2 A ’ prepared by stimulated emission pumping
journal, March 1993

  • Neyer, D. W.; Luo, X.; Houston, P. L.
  • The Journal of Chemical Physics, Vol. 98, Issue 6
  • DOI: 10.1063/1.464966

Computing resonance energies, widths, and wave functions using a Lanczos method in real arithmetic
journal, June 2005

  • Tremblay, Jean Christophe; Carrington, Tucker
  • The Journal of Chemical Physics, Vol. 122, Issue 24
  • DOI: 10.1063/1.1942494

Product representation of potential energy surfaces. II
journal, September 1998

  • Jäckle, A.; Meyer, H. -D.
  • The Journal of Chemical Physics, Vol. 109, Issue 10
  • DOI: 10.1063/1.476977

Quantum molecular dynamics: propagating wavepackets and density operators using the multiconfiguration time-dependent Hartree method
journal, June 2003

Three-Dimensional Ab Initio Potential Energy Surface for H–CO( X̃ 2 A ′)
journal, May 2013

  • Song, Lei; van der Avoird, Ad; Groenenboom, Gerrit C.
  • The Journal of Physical Chemistry A, Vol. 117, Issue 32
  • DOI: 10.1021/jp402470b

Rotational structure of some hydrocarbon flame bands
journal, January 1969

A survey of factors contributing to accurate theoretical predictions of atomization energies and molecular structures
journal, November 2008

  • Feller, David; Peterson, Kirk A.; Dixon, David A.
  • The Journal of Chemical Physics, Vol. 129, Issue 20
  • DOI: 10.1063/1.3008061

Theoretical and Experimental Spectroscopy of the S 2 State of CHF and CDF: Dynamically Weighted Multireference Configuration Interaction Calculations for High-Lying Electronic States
journal, January 2010

  • Dawes, Richard; Jasper, Ahren W.; Tao, Chong
  • The Journal of Physical Chemistry Letters, Vol. 1, Issue 3
  • DOI: 10.1021/jz900380a
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