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The importance of valencep functions in the bonding of Na2, K2, and Cu2 and their positive and negative ions (1992)

Partridge, Harry ; Bauschlicher, Charles W.

Springer

Theoretical chemistry accounts 83 (1992), S. 201-208

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ISSN: 1432-2234

Schlagwort(e): Valencep functions ; Na2 ; K2 ; Cu2 ; Bonding

Quelle: Springer Online Journal Archives 1860-2000

Thema: Chemie und Pharmazie

Notizen: Summary The relative importance of the valencep functions for describing the bonding in the valence isoelectronic Na2, K2, and Cu2 molecules and their positive and negative ions is investigated. In absolute magnitude the contribution of thep functions to the dissociation energy follows the trend Cu〉Na〉K while by percentage of the dissociation energy the importance of thep functions follows the polarizabilities, i.e. K〉Na〉Cu. The bonding in K2, K 2 + , and K 2 − is analyzed to explain the observed trends.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1007/BF01132829

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Digitale Medien

On the invariance of the configuration interaction energy with respect to orbital rotations (1993)

Bauschlicher, Charles W. ; Partridge, Harry

Springer

Theoretical chemistry accounts 85 (1993), S. 255-259

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ISSN: 1432-2234

Schlagwort(e): Configuration interaction energy ; CI ; Invariance ; Orbital rotations

Quelle: Springer Online Journal Archives 1860-2000

Thema: Chemie und Pharmazie

Notizen: Summary The invariance of the configuration interaction (CI) energy with respect to orbital rotation is considered. The inclusion of all spin couplings versus only those from the first-order interacting space is considered. A definition for the analog of a second-order CI calculation when inactive electrons are present is proposed.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1007/BF01129115

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