Dicarbon Formation in Collisions of Two Carbon Atoms
Abstract
Abstract Radiative association cross sections and rates are computed, using a quantum approach, for the formation of C 2 molecules (dicarbon) during the collision of two ground-state C( 3 P ) atoms. We find that transitions originating in the C 1 Π g , d 3 Π g , and 1 5 Π u states are the main contributors to the process. The results are compared and contrasted with previous results obtained from a semiclassical approximation. New ab initio potential curves and transition dipole moment functions have been obtained for the present work using the multi-reference configuration interaction approach with the Davidson correction (MRCI+Q) and aug-cc-pCV5Z basis sets, substantially increasing the available molecular data on dicarbon. Applications of the current computations to various astrophysical environments and laboratory studies are briefly discussed, focusing on these rates.
- Publication Date:
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
- Sponsoring Org.:
- USDOE Office of Science (SC); National Science Foundation (NSF)
- OSTI Identifier:
- 1509933
- Alternate Identifier(s):
- OSTI ID: 1528859
- Grant/Contract Number:
- AC02-05CH11231; PHY-1607396
- Resource Type:
- Published Article
- Journal Name:
- The Astrophysical Journal
- Additional Journal Information:
- Journal Name: The Astrophysical Journal Journal Volume: 876 Journal Issue: 1; Journal ID: ISSN 0004-637X
- Publisher:
- American Astronomical Society
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 79 ASTRONOMY AND ASTROPHYSICS; ISM: supernova remnants; molecular data; molecular processes
Citation Formats
Babb, James F., Smyth, R. T., and McLaughlin, B. M. Dicarbon Formation in Collisions of Two Carbon Atoms. United States: N. p., 2019.
Web. doi:10.3847/1538-4357/ab1088.
Babb, James F., Smyth, R. T., & McLaughlin, B. M. Dicarbon Formation in Collisions of Two Carbon Atoms. United States. https://doi.org/10.3847/1538-4357/ab1088
Babb, James F., Smyth, R. T., and McLaughlin, B. M. Tue .
"Dicarbon Formation in Collisions of Two Carbon Atoms". United States. https://doi.org/10.3847/1538-4357/ab1088.
@article{osti_1509933,
title = {Dicarbon Formation in Collisions of Two Carbon Atoms},
author = {Babb, James F. and Smyth, R. T. and McLaughlin, B. M.},
abstractNote = {Abstract Radiative association cross sections and rates are computed, using a quantum approach, for the formation of C 2 molecules (dicarbon) during the collision of two ground-state C( 3 P ) atoms. We find that transitions originating in the C 1 Π g , d 3 Π g , and 1 5 Π u states are the main contributors to the process. The results are compared and contrasted with previous results obtained from a semiclassical approximation. New ab initio potential curves and transition dipole moment functions have been obtained for the present work using the multi-reference configuration interaction approach with the Davidson correction (MRCI+Q) and aug-cc-pCV5Z basis sets, substantially increasing the available molecular data on dicarbon. Applications of the current computations to various astrophysical environments and laboratory studies are briefly discussed, focusing on these rates.},
doi = {10.3847/1538-4357/ab1088},
journal = {The Astrophysical Journal},
number = 1,
volume = 876,
place = {United States},
year = {Tue Apr 30 00:00:00 EDT 2019},
month = {Tue Apr 30 00:00:00 EDT 2019}
}
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