skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Photodissociation of CS from Excited Rovibrational Levels

Abstract

Accurate photodissociation cross sections have been computed for transitions from the X 1Σ+ ground electronic state of CS to six low-lying excited electronic states. New $ab$ initio potential curves and transition dipole moment functions have been obtained for these computations using the multi-reference configuration interaction approach with the Davidson correction (MRCI+Q) and aug-cc-pV6Z basis sets. State-resolved cross sections have been computed for transitions from nearly the full range of rovibrational levels of the X 1Σ+ state and for photon wavelengths ranging from 500 Å to threshold. Destruction of CS via predissociation in highly excited electronic states originating from the rovibrational ground state is found to be unimportant. Photodissociation cross sections are presented for temperatures in the range between 1000 and 10,000 K, where a Boltzmann distribution of initial rovibrational levels is assumed. Applications of the current computations to various astrophysical environments are briefly discussed focusing on photodissociation rates due to the standard interstellar and blackbody radiation fields.

Authors:
 [1];  [1]; ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [3];  [4]; ORCiD logo [4]
  1. Univ. of Georgia, Athens, GA (United States). Dept. of Physics
  2. Penn State Univ., Reading, PA (United States). Dept. of Physics
  3. Harvard-Smithsonian Center for Astrophysics, Cambridge, MA (United States)
  4. Queen's Univ., Belfast, Northern Ireland (United Kingdom). School of Mathematics and Physics
Publication Date:
Research Org.:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
Sponsoring Org.:
USDOE
OSTI Identifier:
1544056
Resource Type:
Accepted Manuscript
Journal Name:
The Astrophysical Journal (Online)
Additional Journal Information:
Journal Name: The Astrophysical Journal (Online); Journal Volume: 858; Journal Issue: 1; Journal ID: ISSN 1538-4357
Publisher:
Institute of Physics (IOP)
Country of Publication:
United States
Language:
English
Subject:
79 ASTRONOMY AND ASTROPHYSICS; Astronomy & Astrophysics

Citation Formats

Pattillo, R. J., Cieszewski, R., Stancil, P. C., Forrey, R. C., Babb, J. F., McCann, J. F., and McLaughlin, B. M. Photodissociation of CS from Excited Rovibrational Levels. United States: N. p., 2018. Web. doi:10.3847/1538-4357/aab5b9.
Pattillo, R. J., Cieszewski, R., Stancil, P. C., Forrey, R. C., Babb, J. F., McCann, J. F., & McLaughlin, B. M. Photodissociation of CS from Excited Rovibrational Levels. United States. doi:10.3847/1538-4357/aab5b9.
Pattillo, R. J., Cieszewski, R., Stancil, P. C., Forrey, R. C., Babb, J. F., McCann, J. F., and McLaughlin, B. M. Fri . "Photodissociation of CS from Excited Rovibrational Levels". United States. doi:10.3847/1538-4357/aab5b9. https://www.osti.gov/servlets/purl/1544056.
@article{osti_1544056,
title = {Photodissociation of CS from Excited Rovibrational Levels},
author = {Pattillo, R. J. and Cieszewski, R. and Stancil, P. C. and Forrey, R. C. and Babb, J. F. and McCann, J. F. and McLaughlin, B. M.},
abstractNote = {Accurate photodissociation cross sections have been computed for transitions from the X 1Σ+ ground electronic state of CS to six low-lying excited electronic states. New $ab$ initio potential curves and transition dipole moment functions have been obtained for these computations using the multi-reference configuration interaction approach with the Davidson correction (MRCI+Q) and aug-cc-pV6Z basis sets. State-resolved cross sections have been computed for transitions from nearly the full range of rovibrational levels of the X 1Σ+ state and for photon wavelengths ranging from 500 Å to threshold. Destruction of CS via predissociation in highly excited electronic states originating from the rovibrational ground state is found to be unimportant. Photodissociation cross sections are presented for temperatures in the range between 1000 and 10,000 K, where a Boltzmann distribution of initial rovibrational levels is assumed. Applications of the current computations to various astrophysical environments are briefly discussed focusing on photodissociation rates due to the standard interstellar and blackbody radiation fields.},
doi = {10.3847/1538-4357/aab5b9},
journal = {The Astrophysical Journal (Online)},
number = 1,
volume = 858,
place = {United States},
year = {2018},
month = {4}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Citation Metrics:
Cited by: 6 works
Citation information provided by
Web of Science

Figures / Tables:

Table 1 Table 1: The permanent dipole moment $µ$X for the $X$ 1$Σ$+ ground state of the CS molecule at 2.9 a0/1.5346 Å, a value near equilibrium, compared with experiment, SCF, CAS-CI, MRCI+Q, and MCSCF theoretical calculations.

Save / Share:

Works referenced in this record:

Electron-impact rotational excitation of the carbon monosulphide (CS) molecule
journal, April 2010

  • Varambhia, Hemal N.; Faure, Alexandre; Graupner, K.
  • Monthly Notices of the Royal Astronomical Society, Vol. 403, Issue 3
  • DOI: 10.1111/j.1365-2966.2010.16207.x

Identification of the 3.9 micron absorption band in carbon stars
journal, July 1978

  • Bregman, J. D.; Goebel, J. H.; Strecker, D. W.
  • The Astrophysical Journal, Vol. 223
  • DOI: 10.1086/182724

The lower excited states of CS: A study of extensive spin-orbit perturbations
journal, May 1981


Chemical complexity in the winds of the oxygen-rich supergiant star VY Canis Majoris
journal, June 2007

  • Ziurys, L. M.; Milam, S. N.; Apponi, A. J.
  • Nature, Vol. 447, Issue 7148
  • DOI: 10.1038/nature05905

Effects on spectroscopic properties for several low-lying electronic states of CS molecule by core–valence correlation and relativistic corrections
journal, March 2011


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

Optical properties of interstellar graphite and silicate grains
journal, October 1984

  • Draine, B. T.; Lee, H. M.
  • The Astrophysical Journal, Vol. 285
  • DOI: 10.1086/162480

Vertical electronic spectrum of CS molecule
journal, June 1975


CS around Orion-KL - A large rotating disk
journal, August 1984

  • Hasegawa, T.; Kaifu, N.; Inatani, J.
  • The Astrophysical Journal, Vol. 283
  • DOI: 10.1086/162280

Franck-Condon Factors and r-Centroids for Several Systems of CoF Molecule
journal, September 2015


MRCI study on potential energy curves, spectroscopic parameters and rovibrational energy levels of CS(X1Σ+) molecule
journal, April 2010


The UMIST database for astrochemistry 2012
journal, January 2013


The massive protostar W43-MM1 as seen by Herschel -HIFI water spectra: high turbulence and accretion luminosity
journal, June 2012


Molecular properties of selected diatomic molecules of astrophysical interest
journal, November 2003

  • Midda, S.; Das, A. K.
  • The European Physical Journal D - Atomic, Molecular and Optical Physics, Vol. 27, Issue 2
  • DOI: 10.1140/epjd/e2003-00257-7

Moderately Long-Range Interatomic Forces
journal, October 1967


The bright-rimmed molecular cloud around S140 IRS. I - CS (J = 1-0) observations
journal, January 1985

  • Hayashi, M.; Suzuki, S.; Omodaka, T.
  • The Astrophysical Journal, Vol. 288
  • DOI: 10.1086/162776

Hönl–London factors for multiplet transitions in Hund’s case a or b
journal, November 2008


Ab Initio MRCI+Q Study on Low-Lying States of CS Including Spin–Orbit Coupling
journal, March 2013

  • Li, Rui; Wei, Changli; Sun, Qixiang
  • The Journal of Physical Chemistry A, Vol. 117, Issue 11
  • DOI: 10.1021/jp4002516

Dipole Polarizability of the Neutral Carbon Atom and the Dipole-Dipole Interaction between Carbon Atoms
journal, February 1972


Production of carbon, sulfur, and CS in Comet West
journal, November 1980

  • Smith, A. M.; Stecher, T. P.; Casswell, L.
  • The Astrophysical Journal, Vol. 242
  • DOI: 10.1086/158473

On the chemistry of CS and NS in cometary comae
journal, January 2007

  • Canaves, M. V.; de Almeida, A. A.; Boice, D. C.
  • Advances in Space Research, Vol. 39, Issue 3
  • DOI: 10.1016/j.asr.2006.09.040

Photodissociation and photoionisation of atoms and molecules of astrophysical interest
journal, June 2017


An Improved Eigenvalue Corrector Formula for Solving the Schrodinger Equation for Central Fields
journal, October 1961

  • Cooley, J. W.
  • Mathematics of Computation, Vol. 15, Issue 76
  • DOI: 10.2307/2003025

Spectroscopic evidence for infall around an extraordinary IRAS source in Ophiuchus
journal, October 1986

  • Walker, Christopher K.; Lada, Charles J.; Young, Erick T.
  • The Astrophysical Journal, Vol. 309
  • DOI: 10.1086/184758

The dipole moment of carbon monosulfide
journal, October 1968


Calculations of perturbation parameters between valence states of CS
journal, December 1976

  • Robbe, J. M.; Schamps, J.
  • The Journal of Chemical Physics, Vol. 65, Issue 12
  • DOI: 10.1063/1.433046

Photoelectric heating of interstellar gas
journal, April 1978

  • Draine, B. T.
  • The Astrophysical Journal Supplement Series, Vol. 36
  • DOI: 10.1086/190513

Interstellar photodissociation and photoionization rates
journal, September 1991

  • Roberge, W. G.; Jones, D.; Lepp, S.
  • The Astrophysical Journal Supplement Series, Vol. 77
  • DOI: 10.1086/191604

The Band Spectrum of CS
journal, June 1934


Dynamic polarizabilities and Rydberg states of silicon, phosphorous, and sulfur
journal, August 1989


Mass spectrometric study of the photoionization of CS. The dissociation energy of the CS molecule
journal, September 1995


Rate constants for the formation of SiO by radiative association
journal, July 2017

  • Cairnie, M.; Forrey, R. C.; Babb, J. F.
  • Monthly Notices of the Royal Astronomical Society, Vol. 471, Issue 2
  • DOI: 10.1093/mnras/stx1715

New numerical methods applied to solving the one-dimensional eigenvalue problem
journal, January 1999

  • Johnson, B. R.
  • The Journal of Chemical Physics, Vol. 67, Issue 9
  • DOI: 10.1063/1.435384

A high-resolution study of the vacuum ultraviolet spectrum of CS: The B1Σ+-X1Σ+ system
journal, August 1987


THE ARIZONA RADIO OBSERVATORY 1 mm SPECTRAL SURVEY OF IRC +10216 AND VY CANIS MAJORIS (215–285 GHz)
journal, September 2010

  • Tenenbaum, E. D.; Dodd, J. L.; Milam, S. N.
  • The Astrophysical Journal Supplement Series, Vol. 190, Issue 2
  • DOI: 10.1088/0067-0049/190/2/348

    Works referencing / citing this record:

    Mass spectrometric study of the photoionization of CS. The dissociation energy of the CS molecule
    journal, September 1995


    MRCI study on potential energy curves, spectroscopic parameters and rovibrational energy levels of CS(X1Σ+) molecule
    journal, April 2010


    Calculations of perturbation parameters between valence states of CS
    journal, December 1976

    • Robbe, J. M.; Schamps, J.
    • The Journal of Chemical Physics, Vol. 65, Issue 12
    • DOI: 10.1063/1.433046

    Spectroscopic evidence for infall around an extraordinary IRAS source in Ophiuchus
    journal, October 1986

    • Walker, Christopher K.; Lada, Charles J.; Young, Erick T.
    • The Astrophysical Journal, Vol. 309
    • DOI: 10.1086/184758

    Interstellar photodissociation and photoionization rates
    journal, September 1991

    • Roberge, W. G.; Jones, D.; Lepp, S.
    • The Astrophysical Journal Supplement Series, Vol. 77
    • DOI: 10.1086/191604

    The dipole moment of carbon monosulfide
    journal, October 1968


    Production of carbon, sulfur, and CS in Comet West
    journal, November 1980

    • Smith, A. M.; Stecher, T. P.; Casswell, L.
    • The Astrophysical Journal, Vol. 242
    • DOI: 10.1086/158473

    An Improved Eigenvalue Corrector Formula for Solving the Schrodinger Equation for Central Fields
    journal, October 1961

    • Cooley, J. W.
    • Mathematics of Computation, Vol. 15, Issue 76
    • DOI: 10.2307/2003025

    ROVIBRATIONALLY RESOLVED PHOTODISSOCIATION OF HeH +
    journal, June 2011


    Photoelectric heating of interstellar gas
    journal, April 1978

    • Draine, B. T.
    • The Astrophysical Journal Supplement Series, Vol. 36
    • DOI: 10.1086/190513

    Rate constants for the formation of SiO by radiative association
    journal, July 2017

    • Cairnie, M.; Forrey, R. C.; Babb, J. F.
    • Monthly Notices of the Royal Astronomical Society, Vol. 471, Issue 2
    • DOI: 10.1093/mnras/stx1715

    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

    Ab Initio MRCI+Q Study on Low-Lying States of CS Including Spin–Orbit Coupling
    journal, March 2013

    • Li, Rui; Wei, Changli; Sun, Qixiang
    • The Journal of Physical Chemistry A, Vol. 117, Issue 11
    • DOI: 10.1021/jp4002516

    Electron-impact rotational excitation of the carbon monosulphide (CS) molecule
    journal, April 2010

    • Varambhia, Hemal N.; Faure, Alexandre; Graupner, K.
    • Monthly Notices of the Royal Astronomical Society, Vol. 403, Issue 3
    • DOI: 10.1111/j.1365-2966.2010.16207.x

    Chemical complexity in the winds of the oxygen-rich supergiant star VY Canis Majoris
    journal, June 2007

    • Ziurys, L. M.; Milam, S. N.; Apponi, A. J.
    • Nature, Vol. 447, Issue 7148
    • DOI: 10.1038/nature05905

    An Ultraviolet Search for Interstellar cs
    journal, March 2009


    Vertical electronic spectrum of CS molecule
    journal, June 1975


    New numerical methods applied to solving the one-dimensional eigenvalue problem
    journal, January 1999

    • Johnson, B. R.
    • The Journal of Chemical Physics, Vol. 67, Issue 9
    • DOI: 10.1063/1.435384

    Photodissociation and photoionisation of atoms and molecules of astrophysical interest
    journal, June 2017


    On the chemistry of CS and NS in cometary comae
    journal, January 2007

    • Canaves, M. V.; de Almeida, A. A.; Boice, D. C.
    • Advances in Space Research, Vol. 39, Issue 3
    • DOI: 10.1016/j.asr.2006.09.040

    Hönl–London factors for multiplet transitions in Hund’s case a or b
    journal, November 2008


    Optical properties of interstellar graphite and silicate grains
    journal, October 1984

    • Draine, B. T.; Lee, H. M.
    • The Astrophysical Journal, Vol. 285
    • DOI: 10.1086/162480

    CS around Orion-KL - A large rotating disk
    journal, August 1984

    • Hasegawa, T.; Kaifu, N.; Inatani, J.
    • The Astrophysical Journal, Vol. 283
    • DOI: 10.1086/162280

    A high-resolution study of the vacuum ultraviolet spectrum of CS: The B1Σ+-X1Σ+ system
    journal, August 1987


    The lower excited states of CS: A study of extensive spin-orbit perturbations
    journal, May 1981


    Molecular properties of selected diatomic molecules of astrophysical interest
    journal, November 2003

    • Midda, S.; Das, A. K.
    • The European Physical Journal D - Atomic, Molecular and Optical Physics, Vol. 27, Issue 2
    • DOI: 10.1140/epjd/e2003-00257-7

    Sulfur- and Silicon-Bearing Molecules in Planetary Nebulae: the case of M2-48
    journal, October 2014


    Identification of the 3.9 micron absorption band in carbon stars
    journal, July 1978

    • Bregman, J. D.; Goebel, J. H.; Strecker, D. W.
    • The Astrophysical Journal, Vol. 223
    • DOI: 10.1086/182724

    The bright-rimmed molecular cloud around S140 IRS. I - CS (J = 1-0) observations
    journal, January 1985

    • Hayashi, M.; Suzuki, S.; Omodaka, T.
    • The Astrophysical Journal, Vol. 288
    • DOI: 10.1086/162776

    THE ARIZONA RADIO OBSERVATORY 1 mm SPECTRAL SURVEY OF IRC +10216 AND VY CANIS MAJORIS (215–285 GHz)
    journal, September 2010

    • Tenenbaum, E. D.; Dodd, J. L.; Milam, S. N.
    • The Astrophysical Journal Supplement Series, Vol. 190, Issue 2
    • DOI: 10.1088/0067-0049/190/2/348

    The massive protostar W43-MM1 as seen by Herschel -HIFI water spectra: high turbulence and accretion luminosity
    journal, June 2012


    Effects on spectroscopic properties for several low-lying electronic states of CS molecule by core–valence correlation and relativistic corrections
    journal, March 2011


    The UMIST database for astrochemistry 2012
    journal, January 2013