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Title: tert -Butyl peroxy radical: ground and first excited state energetics and fundamental frequencies

Abstract

The lowest adiabatic electronic transition origin and fundamental vibrational frequencies are computed, with high accuracy, for the tert -butyl peroxy radical.

Authors:
 [1];  [2]; ORCiD logo [2]; ORCiD logo [1]
  1. Department of Chemistry, University of Georgia, Athens, USA
  2. Department of Chemistry, University of Georgia, Athens, USA, Center for Computational Quantum Chemistry
Publication Date:
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1509931
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: 19; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry (RSC)
Country of Publication:
United Kingdom
Language:
English

Citation Formats

Franke, Peter R., Moore, Kevin B., Schaefer, Henry F., and Douberly, Gary E. tert -Butyl peroxy radical: ground and first excited state energetics and fundamental frequencies. United Kingdom: N. p., 2019. Web. doi:10.1039/C9CP01476D.
Franke, Peter R., Moore, Kevin B., Schaefer, Henry F., & Douberly, Gary E. tert -Butyl peroxy radical: ground and first excited state energetics and fundamental frequencies. United Kingdom. doi:10.1039/C9CP01476D.
Franke, Peter R., Moore, Kevin B., Schaefer, Henry F., and Douberly, Gary E. Wed . "tert -Butyl peroxy radical: ground and first excited state energetics and fundamental frequencies". United Kingdom. doi:10.1039/C9CP01476D.
@article{osti_1509931,
title = {tert -Butyl peroxy radical: ground and first excited state energetics and fundamental frequencies},
author = {Franke, Peter R. and Moore, Kevin B. and Schaefer, Henry F. and Douberly, Gary E.},
abstractNote = {The lowest adiabatic electronic transition origin and fundamental vibrational frequencies are computed, with high accuracy, for the tert -butyl peroxy radical.},
doi = {10.1039/C9CP01476D},
journal = {Physical Chemistry Chemical Physics},
number = 19,
volume = 21,
place = {United Kingdom},
year = {2019},
month = {5}
}

Journal Article:
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This content will become publicly available on April 23, 2020
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Works referenced in this record:

Self�Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian�Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules
journal, March 1972

  • Hehre, W. J.; Ditchfield, R.; Pople, J. A.
  • The Journal of Chemical Physics, Vol. 56, Issue 5, p. 2257-2261
  • DOI: 10.1063/1.1677527