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Title: Using reduced density matrix techniques to capture static and dynamic correlation in the energy landscape for the decomposition of the CH 2 CH 2 ONO radical and support a non-IRC pathway

Authors:
ORCiD logo [1] ;  [1] ;  [1] ;  [1]
  1. The James Franck Institute and Department of Chemistry, The University of Chicago, Chicago, Illinois 60637, USA
Publication Date:
Grant/Contract Number:
FG02-92ER14305
Type:
Publisher's Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Name: Journal of Chemical Physics Journal Volume: 149 Journal Issue: 2; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
OSTI Identifier:
1459692

Smart, Scott E., Scrape, Preston G., Butler, Laurie J., and Mazziotti, David A.. Using reduced density matrix techniques to capture static and dynamic correlation in the energy landscape for the decomposition of the CH 2 CH 2 ONO radical and support a non-IRC pathway. United States: N. p., Web. doi:10.1063/1.5024512.
Smart, Scott E., Scrape, Preston G., Butler, Laurie J., & Mazziotti, David A.. Using reduced density matrix techniques to capture static and dynamic correlation in the energy landscape for the decomposition of the CH 2 CH 2 ONO radical and support a non-IRC pathway. United States. doi:10.1063/1.5024512.
Smart, Scott E., Scrape, Preston G., Butler, Laurie J., and Mazziotti, David A.. 2018. "Using reduced density matrix techniques to capture static and dynamic correlation in the energy landscape for the decomposition of the CH 2 CH 2 ONO radical and support a non-IRC pathway". United States. doi:10.1063/1.5024512.
@article{osti_1459692,
title = {Using reduced density matrix techniques to capture static and dynamic correlation in the energy landscape for the decomposition of the CH 2 CH 2 ONO radical and support a non-IRC pathway},
author = {Smart, Scott E. and Scrape, Preston G. and Butler, Laurie J. and Mazziotti, David A.},
abstractNote = {},
doi = {10.1063/1.5024512},
journal = {Journal of Chemical Physics},
number = 2,
volume = 149,
place = {United States},
year = {2018},
month = {7}
}

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