Multireference Averaged Quadratic Coupled Cluster (MR-AQCC) Study of the Geometries and Energies for ortho-, meta- and para-Benzyne-Reference-Cited by-同舟云学术

Multireference Averaged Quadratic Coupled Cluster (MR-AQCC) Study of the Geometries and Energies for ortho-, meta- and para-Benzyne

Published:2024-09-06 Issue: Volume: Page:
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Vu Khanh¹,Pandian Joshua¹,Zhang Boyi¹,Annas Christina¹,Parker Anna J.¹^ORCID,Mancini John S.¹,Wang Evan B.¹,Saldana-Greco Diomedes¹^ORCID,Nelson Emily S.¹,Springsted Greg¹,Lischka Hans²,Plasser Felix³^ORCID,Parish Carol A.¹^ORCID

Affiliation:

1. Department of Chemistry, Gottwald Center for the Sciences, University of Richmond, Richmond, Virginia 23173, United States

2. Department of Chemistry and Biochemistry, Texas Tech University, Lubbock, Texas 79409, United States

3. Department of Chemistry, Loughborough University, Ashby Road, Loughborough LE11 3TU, Leicestershire, U.K.

Funder

Division of Chemistry

Camille and Henry Dreyfus Foundation

American Chemical Society Petroleum Research Fund

Thomas F. and Kate Miller Jeffress Memorial Trust

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.4c04099

Reference137 articles.

1. Electronic Absorption Edge of Crude Oils and Asphaltenes Analyzed by Molecular Orbital Calculations with Optical Spectroscopy

2. EPR Studies on Petrographic Constituents of Bituminous Coals, Chars of Brown Coals Group Components, and Humic Acids 600 °C Char upon Oxygen and Solvent Action

3. Kerogen Chemistry 9. Removal of Kerogen Radicals and Their Role in Kerogen Anhydride Decomposition

4. Ab Initio MO Study of the Unimolecular Decomposition of the Phenyl Radical

5. Unimolecular isomerization/decomposition of ortho-benzyne: ab initio MO/statistical theory study