Spin-Coupled Generalized Valence Bond Theory: New Perspectives on the Electronic Structure of Molecules and Chemical Bonds

Thom H. Dunning; Lu T. Xu; David L. Cooper; Peter B. Karadakov

doi:10.1021/acs.jpca.0c10472

Spin-Coupled Generalized Valence Bond Theory: New Perspectives on the Electronic Structure of Molecules and Chemical Bonds

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.0c10472 ◽

2021 ◽

Vol 125 (10) ◽

pp. 2021-2050

Author(s):

Thom H. Dunning ◽

Lu T. Xu ◽

David L. Cooper ◽

Peter B. Karadakov

Keyword(s):

Electronic Structure ◽

Valence Bond ◽

Chemical Bonds ◽

Valence Bond Theory ◽

Generalized Valence Bond ◽

Structure Of Molecules ◽

Bond Theory ◽

Generalized Valence Bond Theory

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Insights into the Electronic Structure of Molecules from Generalized Valence Bond Theory

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.5b12335 ◽

2016 ◽

Vol 120 (11) ◽

pp. 1763-1778 ◽

Cited By ~ 25

Author(s):

Thom H. Dunning ◽

Lu T. Xu ◽

Tyler Y. Takeshita ◽

Beth A. Lindquist

Keyword(s):

Electronic Structure ◽

Valence Bond ◽

Valence Bond Theory ◽

Generalized Valence Bond ◽

Structure Of Molecules ◽

Bond Theory ◽

Generalized Valence Bond Theory

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Insights into the Electronic Structure of Disulfur Tetrafluoride Isomers from Generalized Valence Bond Theory

The Journal of Physical Chemistry A ◽

10.1021/jp5085444 ◽

2014 ◽

Vol 118 (43) ◽

pp. 10117-10126 ◽

Cited By ~ 7

Author(s):

Beth A. Lindquist ◽

Alaina L. Engdahl ◽

David E. Woon ◽

Thom H. Dunning

Keyword(s):

Electronic Structure ◽

Valence Bond ◽

Valence Bond Theory ◽

Generalized Valence Bond ◽

Bond Theory ◽

Generalized Valence Bond Theory

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Insights into the Electronic Structure of Ozone and Sulfur Dioxide from Generalized Valence Bond Theory: Addition of Hydrogen Atoms

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.6b02014 ◽

2016 ◽

Vol 120 (17) ◽

pp. 2720-2726 ◽

Cited By ~ 5

Author(s):

Beth A. Lindquist ◽

Tyler Y. Takeshita ◽

Thom H. Dunning

Keyword(s):

Electronic Structure ◽

Sulfur Dioxide ◽

Valence Bond ◽

Hydrogen Atoms ◽

Valence Bond Theory ◽

Generalized Valence Bond ◽

Bond Theory ◽

Generalized Valence Bond Theory

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Insights into the Electronic Structure of Ozone and Sulfur Dioxide from Generalized Valence Bond Theory: Bonding in O3and SO2

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.5b00998 ◽

2015 ◽

Vol 119 (28) ◽

pp. 7683-7694 ◽

Cited By ~ 19

Author(s):

Tyler Y. Takeshita ◽

Beth A. Lindquist ◽

Thom H. Dunning

Keyword(s):

Electronic Structure ◽

Sulfur Dioxide ◽

Valence Bond ◽

Valence Bond Theory ◽

Generalized Valence Bond ◽

Bond Theory ◽

Generalized Valence Bond Theory

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Comment on “Insights into the Electronic Structure of Ozone and Sulfur Dioxide from Generalized Valence Bond Theory: Bonding in O3 and SO2”

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.5b09431 ◽

2015 ◽

Vol 120 (1) ◽

pp. 169-170 ◽

Cited By ~ 4

Author(s):

Kalemos Apostolos

Keyword(s):

Electronic Structure ◽

Sulfur Dioxide ◽

Valence Bond ◽

Valence Bond Theory ◽

Generalized Valence Bond ◽

Bond Theory ◽

Generalized Valence Bond Theory

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Reply to “Comment on ‘Insights into the Electronic Structure of Ozone and Sulfur Dioxide from Generalized Valence Bond Theory: Bonding in O3 and SO2’”

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.5b09775 ◽

2015 ◽

Vol 120 (1) ◽

pp. 171-172 ◽

Cited By ~ 2

Author(s):

Thom H. Dunning ◽

Tyler Y. Takeshita ◽

Beth A. Lindquist

Keyword(s):

Electronic Structure ◽

Sulfur Dioxide ◽

Valence Bond ◽

Valence Bond Theory ◽

Generalized Valence Bond ◽

Bond Theory ◽

Generalized Valence Bond Theory

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An approximate diatomics in molecules formulation of generalized valence bond theory

Journal of Computational Chemistry ◽

10.1002/jcc.20808 ◽

2007 ◽

Vol 29 (4) ◽

pp. 497-504 ◽

Cited By ~ 1

Author(s):

John Cullen

Keyword(s):

Valence Bond ◽

Valence Bond Theory ◽

Generalized Valence Bond ◽

Bond Theory ◽

Generalized Valence Bond Theory

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A Journey from Generalized Valence Bond Theory to the Full CI Complete Basis Set Limit

The Journal of Physical Chemistry A ◽

10.1021/jp991947u ◽

2000 ◽

Vol 104 (11) ◽

pp. 2183-2190 ◽

Cited By ~ 25

Author(s):

George A. Petersson ◽

Michael J. Frisch

Keyword(s):

Valence Bond ◽

Basis Set ◽

Valence Bond Theory ◽

Generalized Valence Bond ◽

Complete Basis ◽

Complete Basis Set ◽

Full Ci ◽

Complete Basis Set Limit ◽

Bond Theory ◽

Generalized Valence Bond Theory

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Beyond Molecular Orbital Theory: The Impact of Generalized Valence Bond Theory in Molecular Science

Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile - Springer Series in Materials Science ◽

10.1007/978-3-030-18778-1_5 ◽

2021 ◽

pp. 55-87

Author(s):

Thom H. Dunning ◽

P. Jeffrey Hay

Keyword(s):

Molecular Orbital ◽

Valence Bond ◽

Molecular Orbital Theory ◽

Orbital Theory ◽

Valence Bond Theory ◽

Generalized Valence Bond ◽

Bond Theory ◽

Generalized Valence Bond Theory ◽

The Impact ◽

Molecular Science

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Rule-Based Trial Wave Functions for Generalized Valence Bond Theory

The Journal of Physical Chemistry ◽

10.1021/j100102a012 ◽

1994 ◽

Vol 98 (51) ◽

pp. 13498-13505 ◽

Cited By ~ 14

Author(s):

Jean-Marc Langlois ◽

Terumasa Yamasaki ◽

Richard P. Muller ◽

William A. III Goddard

Keyword(s):

Valence Bond ◽

Wave Functions ◽

Rule Based ◽

Valence Bond Theory ◽

Generalized Valence Bond ◽

Bond Theory ◽

Generalized Valence Bond Theory

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