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];
[2];
[3];
[4]
- Univ. of Georgia, Athens, GA (United States). Dept. of Physics
- Penn State Univ., Reading, PA (United States). Dept. of Physics
- Harvard-Smithsonian Center for Astrophysics, Cambridge, MA (United States)
- Queen's Univ., Belfast, Northern Ireland (United Kingdom). School of Mathematics and Physics
- Publication Date:
- Research Org.:
- Lawrence Berkeley National Lab. (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. https://doi.org/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. https://doi.org/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}
}
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Cited by: 9 works
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Figures / Tables:
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.
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