Search Menu
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information
Search Scholarly Publications

Title: Full-Dimensional Quantum Dynamics of SiO in Collision with H2

Abstract

Here, we report the first full-dimensional potential energy surface (PES) and quantum mechanical close-coupling calculations for scattering of SiO due to H2. The full-dimensional interaction potential surface was computed using the explicitly correlated coupled-cluster (CCSD(T)-F12b) approach and fitted using an invariant polynomial approach. Pure rotational quenching cross sections from initial states v1 = 0, j1 = 1–5 of SiO in collision with H2 are calculated for collision energies between 1.0 and 5000 cm–1. State-to-state rotational rate coefficients are calculated at temperatures between 5 and 1000 K. The rotational rate coefficients of SiO with para-H2 (p-H2) are compared with previous approximate findings which were obtained using SiO-He PESs or scaled from SiO-He rate coefficients. Rovibrational state-to-state and total quenching cross sections and rate coefficients for initially excited SiO (v1 = 1, j1 = 0 and 1) in collisions with p-H2 (v2 = 0, j2 = 0) and ortho-H2 (o-H2) (v2 = 0, j2 = 1) are also obtained. The application of the current collisional rate coefficients to astrophysics is briefly discussed.

Authors:
ORCiD logo [1];  [2];  [3];  [3];  [1]; ORCiD logo [3];  [4];  [5];  [6]
+ Show Author Affiliations
  1. Univ. of Georgia, Athens, GA (United States)
  2. Duke Univ., Durham, NC (United States)
  3. Emory Univ., Atlanta, GA (United States)
  4. Univ. of Nevada, Las Vegas, NV (United States)
  5. Queen's Univ., Belfast, Northern Ireland (United Kingdom)
  6. Pennsylvania State Univ., University Park, PA (United States)
Publication Date:
Research Org.:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
Sponsoring Org.:
USDOE; National Science Foundation (NSF)
OSTI Identifier:
1480258
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory
Additional Journal Information:
Journal Volume: 122; Journal Issue: 6; Journal ID: ISSN 1089-5639
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS

Citation Formats

Yang, Benhui, Zhang, P., Qu, Chen, Wang, X. H., Stancil, P. C., Bowman, J. M., Balakrishnan, N., McLaughlin, B. M., and Forrey, R. C. Full-Dimensional Quantum Dynamics of SiO in Collision with H2. United States: N. p., 2018. Web. doi:10.1021/acs.jpca.7b09762.
Copy to clipboard
Yang, Benhui, Zhang, P., Qu, Chen, Wang, X. H., Stancil, P. C., Bowman, J. M., Balakrishnan, N., McLaughlin, B. M., & Forrey, R. C. Full-Dimensional Quantum Dynamics of SiO in Collision with H2. United States. https://doi.org/10.1021/acs.jpca.7b09762
Copy to clipboard
Yang, Benhui, Zhang, P., Qu, Chen, Wang, X. H., Stancil, P. C., Bowman, J. M., Balakrishnan, N., McLaughlin, B. M., and Forrey, R. C. Wed . "Full-Dimensional Quantum Dynamics of SiO in Collision with H2". United States. https://doi.org/10.1021/acs.jpca.7b09762. https://www.osti.gov/servlets/purl/1480258.
Copy to clipboard
@article{osti_1480258,
title = {Full-Dimensional Quantum Dynamics of SiO in Collision with H2},
author = {Yang, Benhui and Zhang, P. and Qu, Chen and Wang, X. H. and Stancil, P. C. and Bowman, J. M. and Balakrishnan, N. and McLaughlin, B. M. and Forrey, R. C.},
abstractNote = {Here, we report the first full-dimensional potential energy surface (PES) and quantum mechanical close-coupling calculations for scattering of SiO due to H2. The full-dimensional interaction potential surface was computed using the explicitly correlated coupled-cluster (CCSD(T)-F12b) approach and fitted using an invariant polynomial approach. Pure rotational quenching cross sections from initial states v1 = 0, j1 = 1–5 of SiO in collision with H2 are calculated for collision energies between 1.0 and 5000 cm–1. State-to-state rotational rate coefficients are calculated at temperatures between 5 and 1000 K. The rotational rate coefficients of SiO with para-H2 (p-H2) are compared with previous approximate findings which were obtained using SiO-He PESs or scaled from SiO-He rate coefficients. Rovibrational state-to-state and total quenching cross sections and rate coefficients for initially excited SiO (v1 = 1, j1 = 0 and 1) in collisions with p-H2 (v2 = 0, j2 = 0) and ortho-H2 (o-H2) (v2 = 0, j2 = 1) are also obtained. The application of the current collisional rate coefficients to astrophysics is briefly discussed.},
doi = {10.1021/acs.jpca.7b09762},
journal = {Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory},
number = 6,
volume = 122,
place = {United States},
year = {Wed Jan 24 00:00:00 EST 2018},
month = {Wed Jan 24 00:00:00 EST 2018}
}
Copy to clipboard
Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
https://doi.org/10.1021/acs.jpca.7b09762
Copyright Statement
Other availability
Search WorldCat Search WorldCat to find libraries that may hold this journal
Citation Metrics:
Cited by: 19 works
Citation information provided by
Web of Science
Save / Share:
Export Metadata
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.

Works referenced in this record:

A full-dimensional quantum dynamical study of vibrational relaxation in H2+H2
journal, September 2002

Quantum calculations of H2–H2 collisions: From ultracold to thermal energies
journal, March 2009

  • Quéméner, Goulven; Balakrishnan, Naduvalath
  • The Journal of Chemical Physics, Vol. 130, Issue 11
  • DOI: 10.1063/1.3081225

Quantum dynamics of rovibrational transitions in H 2 -H 2 collisions: Internal energy and rotational angular momentum conservation effects
journal, June 2011

  • Santos, S. Fonseca dos; Balakrishnan, N.; Lepp, S.
  • The Journal of Chemical Physics, Vol. 134, Issue 21
  • DOI: 10.1063/1.3595134

Vibration-vibration and vibration-translation energy transfer in H 2 -H 2 collisions: A critical test of experiment with full-dimensional quantum dynamics
journal, March 2013

  • dos Santos, S. Fonseca; Balakrishnan, N.; Forrey, R. C.
  • The Journal of Chemical Physics, Vol. 138, Issue 10
  • DOI: 10.1063/1.4793472

Quantum dynamics of CO–H2 in full dimensionality
journal, March 2015

  • Yang, Benhui; Zhang, P.; Wang, X.
  • Nature Communications, Vol. 6, Issue 1
  • DOI: 10.1038/ncomms7629

Full-dimensional quantum dynamics of CO in collision with H 2
journal, July 2016

  • Yang, Benhui; Balakrishnan, N.; Zhang, P.
  • The Journal of Chemical Physics, Vol. 145, Issue 3
  • DOI: 10.1063/1.4958951

Full-dimensional quantum dynamics of rovibrationally inelastic scattering between CN and H 2
journal, December 2016

  • Yang, Benhui; Wang, X. H.; Stancil, P. C.
  • The Journal of Chemical Physics, Vol. 145, Issue 22
  • DOI: 10.1063/1.4971322

A full-dimensional quantum dynamical study of H 2 +H 2 collisions: Coupled-states versus close-coupling formulation
journal, February 2014

  • Bohr, Alex; Paolini, Stephen; Forrey, Robert C.
  • The Journal of Chemical Physics, Vol. 140, Issue 6
  • DOI: 10.1063/1.4864357

Mutual vibrational quenching in CO + H2 collisions
journal, November 2015

Discovery of Interstellar Silicon Monoxide
journal, July 1971

  • Wilson, R. W.; Penzias, A. A.; Jefferts, K. B.
  • The Astrophysical Journal, Vol. 167
  • DOI: 10.1086/180769

The complex dust formation zone of the AGB star IRC+10216 probed with CARMA 0.25 arcsec angular resolution molecular observations
journal, October 2014

  • Fonfría, J. P.; Fernández-López, M.; Agúndez, M.
  • Monthly Notices of the Royal Astronomical Society, Vol. 445, Issue 3
  • DOI: 10.1093/mnras/stu1968

A line-confusion limited millimeter survey of Orion KL: II. Silicon-bearing species⋆⋆⋆
journal, February 2011

Rotational excitation of SiO by collisions with helium
journal, September 2006

The millimeter IRAM-30 m line survey toward IK Tauri
journal, December 2016

Molecular abundances in the inner layers of IRC +10216
journal, June 2012

Herschel /HIFI observations of O-rich AGB stars: molecular inventory
journal, January 2012

Herschel SPIRE and PACS observations of the red supergiant VY CMa: analysis of the molecular line spectra★
journal, October 2013

  • Matsuura, Mikako; Yates, J. A.; Barlow, M. J.
  • Monthly Notices of the Royal Astronomical Society, Vol. 437, Issue 1
  • DOI: 10.1093/mnras/stt1906

Ro-vibrational excitation of SiO by collision with helium at high temperature
journal, May 2017

  • Balança, Christian; Dayou, Fabrice
  • Monthly Notices of the Royal Astronomical Society, Vol. 469, Issue 2
  • DOI: 10.1093/mnras/stx925

Tests of shock chemistry in IC 443G
journal, November 1992

  • Turner, B. E.; Chan, Kin-Wing; Green, S.
  • The Astrophysical Journal, Vol. 399
  • DOI: 10.1086/171908

Electron-gas He-sio potential hypersurface for vibrational- rotational excitations through collisions
journal, December 1981

Permutationally invariant potential energy surfaces in high dimensionality
journal, October 2009

  • Braams, Bastiaan J.; Bowman, Joel M.
  • International Reviews in Physical Chemistry, Vol. 28, Issue 4
  • DOI: 10.1080/01442350903234923

Molpro: a general-purpose quantum chemistry program package: Molpro
journal, July 2011

  • Werner, Hans-Joachim; Knowles, Peter J.; Knizia, Gerald
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 2, Issue 2
  • DOI: 10.1002/wcms.82

A simple and efficient CCSD(T)-F12 approximation
journal, December 2007

  • Adler, Thomas B.; Knizia, Gerald; Werner, Hans-Joachim
  • The Journal of Chemical Physics, Vol. 127, Issue 22
  • DOI: 10.1063/1.2817618

General orbital invariant MP2-F12 theory
journal, April 2007

  • Werner, Hans-Joachim; Adler, Thomas B.; Manby, Frederick R.
  • The Journal of Chemical Physics, Vol. 126, Issue 16
  • DOI: 10.1063/1.2712434

Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions
journal, May 1992

  • Kendall, Rick A.; Dunning, Thom H.; Harrison, Robert J.
  • The Journal of Chemical Physics, Vol. 96, Issue 9
  • DOI: 10.1063/1.462569

Accurate correlation consistent basis sets for molecular core–valence correlation effects: The second row atoms Al–Ar, and the first row atoms B–Ne revisited
journal, December 2002

  • Peterson, Kirk A.; Dunning, Thom H.
  • The Journal of Chemical Physics, Vol. 117, Issue 23
  • DOI: 10.1063/1.1520138

Efficient use of the correlation consistent basis sets in resolution of the identity MP2 calculations
journal, February 2002

  • Weigend, Florian; Köhn, Andreas; Hättig, Christof
  • The Journal of Chemical Physics, Vol. 116, Issue 8
  • DOI: 10.1063/1.1445115

The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors
journal, October 1970

Calibration study of the CCSD(T)-F12a/b methods for C2 and small hydrocarbons
journal, November 2010

  • Feller, David; Peterson, Kirk A.; Hill, J. Grant
  • The Journal of Chemical Physics, Vol. 133, Issue 18
  • DOI: 10.1063/1.3491809

Ab-Initio-Based Potential Energy Surfaces for Complex Molecules and Molecular Complexes
journal, May 2010

  • Bowman, J. M.; Braams, B. J.; Carter, S.
  • The Journal of Physical Chemistry Letters, Vol. 1, Issue 12
  • DOI: 10.1021/jz100626h

Permutationally Invariant Polynomial Basis for Molecular Energy Surface Fitting via Monomial Symmetrization
journal, November 2009

  • Xie, Zhen; Bowman, Joel M.
  • Journal of Chemical Theory and Computation, Vol. 6, Issue 1
  • DOI: 10.1021/ct9004917

Rotational excitation in H 2 –H 2 collisions: Close‐coupling calculations
journal, March 1975

  • Green, Sheldon
  • The Journal of Chemical Physics, Vol. 62, Issue 6
  • DOI: 10.1063/1.430752

Symmetry considerations in the quantum treatment of collisions between two diatomic molecules
journal, March 1977

  • Alexander, Millard H.; DePristo, Andrew E.
  • The Journal of Chemical Physics, Vol. 66, Issue 5
  • DOI: 10.1063/1.434132

Effective potential formulation of molecule‐molecule collisions with application to H 2 –H 2
journal, March 1974

  • Zarur, George; Rabitz, Herschel
  • The Journal of Chemical Physics, Vol. 60, Issue 5
  • DOI: 10.1063/1.1681316

The multichannel log-derivative method for scattering calculations
journal, November 1973

ExoMol line lists – II. The ro-vibrational spectrum of SiO
journal, July 2013

  • Barton, Emma J.; Yurchenko, Sergei N.; Tennyson, Jonathan
  • Monthly Notices of the Royal Astronomical Society, Vol. 434, Issue 2
  • DOI: 10.1093/mnras/stt1105

Calculations of rate constants for the three‐body recombination of H 2 in the presence of H 2
journal, August 1988

  • Schwenke, David W.
  • The Journal of Chemical Physics, Vol. 89, Issue 4
  • DOI: 10.1063/1.455104

An atomic and molecular database for analysis of submillimetre line observations
journal, February 2005

  • Schöier, F. L.; van der Tak, F. F. S.; van Dishoeck, E. F.
  • Astronomy & Astrophysics, Vol. 432, Issue 1
  • DOI: 10.1051/0004-6361:20041729

On the Validity of Collider-Mass Scaling for Molecular Rotational Excitation
journal, July 2014

28 SiO v = 0 J = 1–0 emission from evolved stars
journal, April 2016

SiO and CH3OH mega-masers in NGC 1068
journal, November 2014

  • Wang, Junzhi; Zhang, Jiangshui; Gao, Yu
  • Nature Communications, Vol. 5, Issue 1
  • DOI: 10.1038/ncomms6449

A phase-dependent comparison of the velocity parameters of SiO v = 1, J = 1-0 and J = 2-1 maser emission in long-period variables
journal, May 2014

  • Indermuehle, B. T.; McIntosh, G. C.
  • Monthly Notices of the Royal Astronomical Society, Vol. 441, Issue 4
  • DOI: 10.1093/mnras/stu745

SiO masers from AGB stars in the vibrationally excited v = 1, v = 2, and v = 3 states
journal, May 2014

TWO NEW SiO MASER SOURCES IN HIGH-MASS STAR-FORMING REGIONS
journal, July 2016

Electron-gas He-sio potential hypersurface for vibrational- rotational excitations through collisions
journal, December 1981

Rotational excitation of SiO by collisions with helium
journal, September 2006

Efficient use of the correlation consistent basis sets in resolution of the identity MP2 calculations
journal, February 2002

  • Weigend, Florian; Köhn, Andreas; Hättig, Christof
  • The Journal of Chemical Physics, Vol. 116, Issue 8
  • DOI: 10.1063/1.1445115

A phase-dependent comparison of the velocity parameters of SiO v = 1, J = 1-0 and J = 2-1 maser emission in long-period variables
journal, May 2014

  • Indermuehle, B. T.; McIntosh, G. C.
  • Monthly Notices of the Royal Astronomical Society, Vol. 441, Issue 4
  • DOI: 10.1093/mnras/stu745

Ro-vibrational excitation of SiO by collision with helium at high temperature
journal, May 2017

  • Balança, Christian; Dayou, Fabrice
  • Monthly Notices of the Royal Astronomical Society, Vol. 469, Issue 2
  • DOI: 10.1093/mnras/stx925

SiO masers from AGB stars in the vibrationally excited v=1,v=2, and v=3 states
text, January 2014

    Sort by:
    [ × clear filter / sort ]

    Works referencing / citing this record:

    Scattering of CO with H 2 O: Statistical and classical alternatives to close-coupling calculations
    journal, June 2018

    • Loreau, J.; Faure, A.; Lique, F.
    • The Journal of Chemical Physics, Vol. 148, Issue 24
    • DOI: 10.1063/1.5036819

    Near dissociation states for H 2 + –He on MRCI and FCI potential energy surfaces
    journal, January 2019

    • Koner, Debasish; San Vicente Veliz, Juan Carlos; van der Avoird, Ad
    • Physical Chemistry Chemical Physics, Vol. 21, Issue 45
    • DOI: 10.1039/c9cp05259c

    Controlling rotational quenching rates in cold molecular collisions
    journal, April 2019

    • Croft, J. F. E.; Balakrishnan, N.
    • The Journal of Chemical Physics, Vol. 150, Issue 16
    • DOI: 10.1063/1.5091576

    Near dissociation states for H2+-He on MRCI and FCI potential energy surfaces
    text, January 2019

    • Koner, Debasish; San Vicente Veliz, Juan Carlos; Van Der Avoird, Ad
    • Royal Society of Chemistry
    • DOI: 10.5451/unibas-ep73027

    Near dissociation states for H$_2^+$-He on MRCI and FCI potential energy surfaces
    text, January 2019

      Sort by:
      [ × clear filter / sort ]

      Similar Records in DOE PAGES and OSTI.GOV collections: