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  • 1
    Electronic Resource
    Electronic Resource
    Theoretical study of the6Σ+,6Π, and4Σ+ van der Waals states of NO (1990)
    Springer
    Theoretical chemistry accounts 77 (1990), S. 323-331 
    Details
    ISSN: 1432-2234
    Keywords: NO ; van der Waals states ; Equivalence restrictions ; High-spin potentials
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary Potential energy curves for the weakly bound6Σ+,6Π, and4Σ+ states of NO are presented at various levels of correlation treatment. The binding energies for the van der Waals minima vary from about 30 cm−1 for the6Σ+ state to about 20 cm−1 for the4Σ+ and6Π states. We investigate the importance of constraining the wave function to dissociate to a spherically symmetric O atom where the oxygen 2p orbitals are equivalent. For high levels of correlation treatment, we find that these restrictions have little effect on the potential, while greatly increasing the length of the CI expansion.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01120132
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    The importance of valencep functions in the bonding of Na2, K2, and Cu2 and their positive and negative ions (1992)
    Springer
    Theoretical chemistry accounts 83 (1992), S. 201-208 
    Details
    ISSN: 1432-2234
    Keywords: Valencep functions ; Na2 ; K2 ; Cu2 ; Bonding
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: 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.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01132829
    Library Location Call Number Volume/Issue/Year Availability
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    Paper (German National Licenses)
    Fulltext
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