Vinylmethylene and the ring opening of cyclopropene. Ab initio generalized valence bond and configuration interaction studies

James H. Davis; William A. Goddard; Robert G. Bergman

doi:10.1021/ja00429a056

Vinylmethylene and the ring opening of cyclopropene. Ab initio generalized valence bond and configuration interaction studies

Journal of the American Chemical Society ◽

10.1021/ja00429a056 ◽

1976 ◽

Vol 98 (13) ◽

pp. 4015-4017 ◽

Cited By ~ 15

Author(s):

James H. Davis ◽

William A. Goddard ◽

Robert G. Bergman

Keyword(s):

Ab Initio ◽

Configuration Interaction ◽

Ring Opening ◽

Valence Bond ◽

Generalized Valence Bond ◽

Interaction Studies

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ChemInform Abstract: VINYLMETHYLENE AND THE RING OPENING OF CYCLOPROPENE. AB INITIO GENERALIZED VALENCE BOND AND CONFIGURATION INTERACTION STUDIES

Chemischer Informationsdienst ◽

10.1002/chin.197638066 ◽

1976 ◽

Vol 7 (38) ◽

pp. no-no

Author(s):

JAMES H. DAVIS ◽

WILLIAM A. III GODDARD ◽

ROBERT G. BERGMAN

Keyword(s):

Ab Initio ◽

Configuration Interaction ◽

Ring Opening ◽

Valence Bond ◽

Generalized Valence Bond ◽

Interaction Studies

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ChemInform Abstract: Experimental and Theoretical Studies of Ni n(C2H4)m. Synthesis, Vibrational and Electronic Spectra, and Generalized Valence Bond-Configuration Interaction Studies. The Metal Atom Chemistry and a Localized Bonding Model for Ethylene Ch

Chemischer Informationsdienst ◽

10.1002/chin.197845302 ◽

1978 ◽

Vol 9 (45) ◽

Author(s):

G. A. OZIN ◽

W. J. POWER ◽

T. H. UPTON ◽

W. A. III GODDARD

Keyword(s):

Metal Atom ◽

Configuration Interaction ◽

Electronic Spectra ◽

Valence Bond ◽

Theoretical Studies ◽

Generalized Valence Bond ◽

Interaction Studies ◽

Atom Chemistry ◽

Experimental And Theoretical Studies

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Experimental and theoretical studies of Nin(C2H4)m. Synthesis, vibrational and electronic spectra, and generalized valence bond-configuration interaction studies. The metal atom chemistry and a localized bonding model for ethylene chemisorbed on bulk nickel

Journal of the American Chemical Society ◽

10.1021/ja00483a020 ◽

1978 ◽

Vol 100 (15) ◽

pp. 4750-4760 ◽

Cited By ~ 54

Author(s):

G. A. Ozin ◽

W. J. Power ◽

T. H. Upton ◽

W. A. Goddard

Keyword(s):

Metal Atom ◽

Configuration Interaction ◽

Electronic Spectra ◽

Valence Bond ◽

Theoretical Studies ◽

Generalized Valence Bond ◽

Interaction Studies ◽

Atom Chemistry ◽

Experimental And Theoretical Studies

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The low lying states of ammonia; generalized valence bond and configuration interaction studies

Chemical Physics ◽

10.1016/0301-0104(77)85125-2 ◽

1977 ◽

Vol 19 (2) ◽

pp. 131-136 ◽

Cited By ~ 38

Author(s):

Ronald Rianda ◽

Robert P. Frueholz ◽

William A. Goddard

Keyword(s):

Configuration Interaction ◽

Valence Bond ◽

Generalized Valence Bond ◽

Interaction Studies

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On the generalized valence bond description of the anomeric and exo-anomeric effects: an ab initio conformational study of 2-methoxytetrahydropyran

Carbohydrate Research ◽

10.1016/j.carres.2005.07.001 ◽

2005 ◽

Vol 340 (13) ◽

pp. 2171-2184 ◽

Cited By ~ 19

Author(s):

Rodrigo S. Bitzer ◽

André G.H. Barbosa ◽

Clarissa O. da Silva ◽

Marco A.C. Nascimento

Keyword(s):

Ab Initio ◽

Valence Bond ◽

Conformational Study ◽

Generalized Valence Bond ◽

Anomeric Effects

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Valence Bond Configuration Interaction: A Practical ab Initio Valence Bond Method That Incorporates Dynamic Correlation

The Journal of Physical Chemistry A ◽

10.1021/jp0141272 ◽

2002 ◽

Vol 106 (11) ◽

pp. 2721-2726 ◽

Cited By ~ 56

Author(s):

Wei Wu ◽

Lingchun Song ◽

Zexing Cao ◽

Qianer Zhang ◽

Sason Shaik

Keyword(s):

Ab Initio ◽

Configuration Interaction ◽

Valence Bond ◽

Dynamic Correlation ◽

Bond Method

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Ab initio configuration-interaction studies of the ground state potential energy and hyperfine coupling constants of 35Cl- 2

Molecular Physics ◽

10.1080/00268979000100391 ◽

1990 ◽

Vol 69 (3) ◽

pp. 549-557 ◽

Cited By ~ 8

Author(s):

S.P. Karna ◽

Friedrich Grein ◽

B. Engels ◽

S.D. Peyerimhoff

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Configuration Interaction ◽

Ground State ◽

Hyperfine Coupling ◽

Coupling Constants ◽

Hyperfine Coupling Constants ◽

Interaction Studies ◽

State Potential

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The Rydberg states of trans-butadiene from generalized valence bond and configuration interaction calculations

Chemical Physics ◽

10.1016/0301-0104(80)85116-0 ◽

1980 ◽

Vol 53 (3) ◽

pp. 251-263 ◽

Cited By ~ 33

Author(s):

Marco A.C. Nascimento ◽

William A. Goddard

Keyword(s):

Configuration Interaction ◽

Valence Bond ◽

Rydberg States ◽

Generalized Valence Bond ◽

Configuration Interaction Calculations

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The molecular and electronic states of 1,2,4,5-tetrazine studied by VUV absorption, near-threshold electron energy-loss spectroscopy and ab initio multi-reference configuration interaction studies

Chemical Physics ◽

10.1016/s0301-0104(96)00330-8 ◽

1997 ◽

Vol 214 (2-3) ◽

pp. 191-211 ◽

Cited By ~ 21

Author(s):

Michael H. Palmer ◽

Hamish McNab ◽

David Reed ◽

Anne Pollacchi ◽

Isobel C. Walker ◽

...

Keyword(s):

Energy Loss ◽

Ab Initio ◽

Electron Energy ◽

Configuration Interaction ◽

Electron Energy Loss Spectroscopy ◽

Electronic States ◽

Reference Configuration ◽

Interaction Studies ◽

Electron Energy Loss ◽

Near Threshold

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Ab initio molecular dynamics with correlated molecular wave functions: Generalized valence bond molecular dynamics and simulated annealing

The Journal of Chemical Physics ◽

10.1063/1.463660 ◽

1992 ◽

Vol 97 (9) ◽

pp. 6569-6578 ◽

Cited By ~ 87

Author(s):

Bernd Hartke ◽

Emily A. Carter

Keyword(s):

Molecular Dynamics ◽

Simulated Annealing ◽

Ab Initio ◽

Valence Bond ◽

Wave Functions ◽

Ab Initio Molecular Dynamics ◽

Generalized Valence Bond

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