Electronic structure and relative stability of 1:1 Cu-O2 adducts from difference-dedicated configuration interaction calculations

Jhon Zapata-Rivera; Rosa Caballol; Carmen J. Calzado

doi:10.1002/jcc.21697

Electronic structure and relative stability of 1:1 Cu-O2 adducts from difference-dedicated configuration interaction calculations

Journal of Computational Chemistry ◽

10.1002/jcc.21697 ◽

2010 ◽

Vol 32 (6) ◽

pp. 1144-1158 ◽

Cited By ~ 20

Author(s):

Jhon Zapata-Rivera ◽

Rosa Caballol ◽

Carmen J. Calzado

Keyword(s):

Electronic Structure ◽

Configuration Interaction ◽

Relative Stability ◽

Configuration Interaction Calculations

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Unitary Group Approach to Configuration Interaction Calculations of the Electronic Structure of Atoms and Molecules

Mathematical Frontiers in Computational Chemical Physics - The IMA Volumes in Mathematics and Its Applications ◽

10.1007/978-1-4684-6363-7_11 ◽

1988 ◽

pp. 300-349 ◽

Cited By ~ 37

Author(s):

Isaiah Shavitt

Keyword(s):

Electronic Structure ◽

Configuration Interaction ◽

Unitary Group ◽

Group Approach ◽

Atoms And Molecules ◽

Unitary Group Approach ◽

Configuration Interaction Calculations

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The electronic structure of pyrazine. Configuration interaction calculations using an extended basis

The Journal of Chemical Physics ◽

10.1063/1.432786 ◽

1976 ◽

Vol 65 (1) ◽

pp. 438-445 ◽

Cited By ~ 52

Author(s):

W. R. Wadt ◽

W. A. Goddard III ◽

T. H. Dunning

Keyword(s):

Electronic Structure ◽

Configuration Interaction ◽

Configuration Interaction Calculations ◽

Extended Basis

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Vibrational and electronic structure of the3d−1→4p(π,σ)−2normal Auger spectrum of HBr studied by fully relativistic configuration-interaction calculations

Physical Review A ◽

10.1103/physreva.61.032712 ◽

2000 ◽

Vol 61 (3) ◽

Cited By ~ 19

Author(s):

T. Matila ◽

K. Ellingsen ◽

T. Saue ◽

H. Aksela ◽

O. Gropen

Keyword(s):

Electronic Structure ◽

Configuration Interaction ◽

Auger Spectrum ◽

Relativistic Configuration ◽

Relativistic Configuration Interaction ◽

Configuration Interaction Calculations

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ChemInform Abstract: ELECTRONIC STRUCTURE OF TRANSITION-METAL NITROSYLS. Xα-SW AND CONFIGURATION INTERACTION CALCULATIONS OF THE VALENCE IONIZATION POTENTIALS OF TRICARBONYLNITROSYLCOBALT AND TETRACARBONYLNITROSYLMANGANESE

Chemischer Informationsdienst ◽

10.1002/chin.198149071 ◽

1981 ◽

Vol 12 (49) ◽

Author(s):

B. E. BURSTEN ◽

J. R. JENSEN ◽

D. J. GORDON ◽

P. M. TREICHEL ◽

R. F. FENSKE

Keyword(s):

Electronic Structure ◽

Transition Metal ◽

Configuration Interaction ◽

Ionization Potentials ◽

Configuration Interaction Calculations ◽

Metal Nitrosyls

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Electronic structure of transition-metal nitrosyls. X.alpha.-SW and configuration interaction calculations of the valence ionization potentials of tricarbonylnitrosylcobalt and tetracarbonylnitrosylmanganese

Journal of the American Chemical Society ◽

10.1021/ja00407a046 ◽

1981 ◽

Vol 103 (17) ◽

pp. 5226-5231 ◽

Cited By ~ 15

Author(s):

Bruce E. Bursten ◽

J. Robert Jensen ◽

Douglas J. Gordon ◽

Paul M. Treichel ◽

Richard F. Fenske

Keyword(s):

Electronic Structure ◽

Transition Metal ◽

Configuration Interaction ◽

Ionization Potentials ◽

Configuration Interaction Calculations ◽

Metal Nitrosyls

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Fully relativistic configuration-interaction calculations on the vibrational and electronic structure of the2p−1→3p(π,σ)−2normal Auger-electron spectrum of HCl

Physical Review A ◽

10.1103/physreva.62.032502 ◽

2000 ◽

Vol 62 (3) ◽

Cited By ~ 15

Author(s):

K. Ellingsen ◽

T. Matila ◽

T. Saue ◽

H. Aksela ◽

O. Gropen

Keyword(s):

Electronic Structure ◽

Configuration Interaction ◽

Electron Spectrum ◽

Auger Electron ◽

Auger Electron Spectrum ◽

Relativistic Configuration ◽

Relativistic Configuration Interaction ◽

Configuration Interaction Calculations

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Electronic structure of the GdF molecule by frozen-core four-component relativistic configuration interaction calculations

The Journal of Chemical Physics ◽

10.1063/1.2222351 ◽

2006 ◽

Vol 125 (4) ◽

pp. 044309 ◽

Cited By ~ 7

Author(s):

Hiroshi Tatewaki ◽

Yoshihiro Watanabe ◽

Shigeyoshi Yamamoto ◽

Eisaku Miyoshi

Keyword(s):

Electronic Structure ◽

Configuration Interaction ◽

Relativistic Configuration ◽

Relativistic Configuration Interaction ◽

Configuration Interaction Calculations

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ChemInform Abstract: THE ELECTRONIC STRUCTURE OF PYRAZINE. CONFIGURATION INTERACTION CALCULATIONS USING AN EXTENDED BASIS

Chemischer Informationsdienst ◽

10.1002/chin.197643058 ◽

1976 ◽

Vol 7 (43) ◽

pp. no-no

Author(s):

W. R. WADT ◽

W. A. III GODDARD ◽

T. H. JUN. DUNNING

Keyword(s):

Electronic Structure ◽

Configuration Interaction ◽

Configuration Interaction Calculations ◽

Extended Basis

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The electronic structure of the PtH molecule: Fully relativistic configuration interaction calculations of the ground and excited states

The Journal of Chemical Physics ◽

10.1063/1.465813 ◽

1993 ◽

Vol 99 (9) ◽

pp. 6704-6715 ◽

Cited By ~ 83

Author(s):

L. Visscher ◽

T. Saue ◽

W. C. Nieuwpoort ◽

K. Faegri ◽

O. Gropen

Keyword(s):

Electronic Structure ◽

Excited States ◽

Configuration Interaction ◽

Relativistic Configuration ◽

Relativistic Configuration Interaction ◽

Configuration Interaction Calculations

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Electronic structure of Rh, RhH, and Rh2 as derived from ab initio (configuration interaction) calculations

The Journal of Chemical Physics ◽

10.1063/1.459695 ◽

1990 ◽

Vol 93 (4) ◽

pp. 2603-2610 ◽

Cited By ~ 33

Author(s):

F. Illas ◽

J. Rubio ◽

J. Cañellas ◽

J. M. Ricart

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Configuration Interaction ◽

Configuration Interaction Calculations

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