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Title: Convergent energies and anharmonic vibrational spectra of Ca 2 H 2 and Ca 2 H 4 constitutional isomers

Abstract

Three constitutional isomers of both Ca 2 H 2 and Ca 2 H 4 have been characterized with molecular electronic structure theory.

Authors:
ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [1]
  1. Center for Computational Quantum Chemistry, University of Georgia, Athens, Georgia
  2. Department of Chemistry, University of Georgia, Athens, Georgia
Publication Date:
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1512536
Grant/Contract Number:  
[SC0018412]
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics
Additional Journal Information:
[Journal Name: Physical Chemistry Chemical Physics Journal Volume: 21 Journal Issue: 21]; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry (RSC)
Country of Publication:
United Kingdom
Language:
English

Citation Formats

Bowman, Michael C., Douberly, Gary E., and Schaefer, Henry F. Convergent energies and anharmonic vibrational spectra of Ca 2 H 2 and Ca 2 H 4 constitutional isomers. United Kingdom: N. p., 2019. Web. doi:10.1039/C9CP01643K.
Bowman, Michael C., Douberly, Gary E., & Schaefer, Henry F. Convergent energies and anharmonic vibrational spectra of Ca 2 H 2 and Ca 2 H 4 constitutional isomers. United Kingdom. doi:10.1039/C9CP01643K.
Bowman, Michael C., Douberly, Gary E., and Schaefer, Henry F. Wed . "Convergent energies and anharmonic vibrational spectra of Ca 2 H 2 and Ca 2 H 4 constitutional isomers". United Kingdom. doi:10.1039/C9CP01643K.
@article{osti_1512536,
title = {Convergent energies and anharmonic vibrational spectra of Ca 2 H 2 and Ca 2 H 4 constitutional isomers},
author = {Bowman, Michael C. and Douberly, Gary E. and Schaefer, Henry F.},
abstractNote = {Three constitutional isomers of both Ca 2 H 2 and Ca 2 H 4 have been characterized with molecular electronic structure theory.},
doi = {10.1039/C9CP01643K},
journal = {Physical Chemistry Chemical Physics},
number = [21],
volume = [21],
place = {United Kingdom},
year = {2019},
month = {5}
}

Journal Article:
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