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Valence bond-configuration interaction VBCI

The geometric and electronic structures of the mononuclear [Cu(02)(TpAd,pr)] complex have been evaluated using Cu K- and L-edge X-ray absorption spectroscopy (XAS) studies in combination with valence bond configuration interaction (VBCI) simulations and spin-unrestricted broken symmetry density functional theory (DFT) calculations.205... [Pg.329]

VBCI Valence bond configuration interaction. A VB computational method that starts with a VBSCF wave function, which is further improved by CI. The Cl involves virtual orbitals that are localized on exactly the same regions as the respective active orbitals. There are a few VBCI levels that are denoted by the rank of excitation into the virtual orbitals, for example, VBCISD involves single and double excitations. [Pg.310]

Valence Bond Configuration Interaction Model (VBCI)... [Pg.803]

See other pages where Valence bond-configuration interaction VBCI is mentioned: [Pg.252]    [Pg.150]    [Pg.324]    [Pg.542]    [Pg.591]    [Pg.702]    [Pg.252]    [Pg.150]    [Pg.324]    [Pg.542]    [Pg.591]    [Pg.702]    [Pg.174]    [Pg.177]    [Pg.263]    [Pg.263]    [Pg.556]   


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Bond interactions

Bonded interactions

Bonding interactions

Configuration Interaction

Configurational interaction

Valence bond configurations

Valence bond-configurational interaction

Valence configuration interaction

Valence configurations

Valence interaction

Valency configuration

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