Overcoming the Failure of Correlation for Out-of-Plane Motions in a Simple Aromatic: Rovibrational Quantum Chemical Analysis of c-C3H2-Reference-Cited by-同舟云学术

Overcoming the Failure of Correlation for Out-of-Plane Motions in a Simple Aromatic: Rovibrational Quantum Chemical Analysis of c-C3H2

Published:2018-03-09 Issue:4 Volume:14 Page:2155-2164
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Fortenberry Ryan C.¹^ORCID,Novak Carlie M.¹,Layfield Joshua P.²,Matito Eduard³⁴^ORCID,Lee Timothy J.⁵

Affiliation:

1. Georgia Southern University, Department of Chemistry & Biochemistry, Statesboro, Georgia 30460, United States

2. University of St. Thomas, Department of Chemsitry, St. Paul, Minnesota 55105, United States

3. Kimika Fakultatea, Euskal Herriko Unibertsitatea, UPV/EHU, and Donostia International Physics Center (DIPC), P.K. 1072, 20080 Donostia, Euskadi, Spain

4. Ikerbasque, Basque Foundation for Science, 48013 Bilbao, Spain

5. MS 245-3 NASA Ames Research Center, Moffett Field, California 94035-1000, United States

Funder

European Regional Development Fund

Ministerio de Econom?a y Competitividad

Eusko Jaurlaritza

National Aeronautics and Space Administration

Office of the Vice President for Research, Georgia Southern University

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.8b00164

Reference78 articles.

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3. Communication: The failure of correlation to describe carbon=carbon bonding in out-of-plane bends

4. The analytic evaluation of energy first derivatives for two‐configuration self‐consistent‐field configuration interaction (TCSCF‐CI) wave functions. Application to ozone and ethylene

5. Theoretical investigation of the normal-mode vibrational frequencies and intensities of ethylene

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