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Title: Dicarbon Formation in Collisions of Two Carbon Atoms

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 suggest that transitions originating in the C 1Π g, d 3Π g, and 1 5Π 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 method 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.

Authors:
ORCiD logo; ORCiD logo; ORCiD logo
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 (Online)
Additional Journal Information:
Journal Name: The Astrophysical Journal (Online) Journal Volume: 876 Journal Issue: 1; Journal ID: ISSN 1538-4357
Publisher:
American Astronomical Society
Country of Publication:
United Kingdom
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 Kingdom: 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 Kingdom. doi: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 Kingdom. doi: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 = {Radiative association cross sections and rates are computed, using a quantum approach, for the formation of C2 molecules (dicarbon) during the collision of two ground-state C(3 P) atoms. We suggest that transitions originating in the C1Πg, d3Πg, and 1 5Πu 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 method 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 (Online)},
number = 1,
volume = 876,
place = {United Kingdom},
year = {2019},
month = {4}
}

Journal Article:
Free Publicly Available Full Text
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DOI: 10.3847/1538-4357/ab1088

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