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  • 1
    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
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    High-quality Gaussian basis sets for fourth-row atoms (1992)
    Springer
    Theoretical chemistry accounts 82 (1992), S. 207-212 
    Details
    ISSN: 1432-2234
    Keywords: Gaussian basis sets ; high-quality ; Fourth-row atoms ; Triple-zeta valence distribution
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary Energy-optimized Gaussian basis sets of triple-zeta quality for the atoms Rb-Xe have been derived. Two series of basis sets are developed; (24s 16p 10d) and (26s 16p 10d) sets which we expand to 13d and 19p functions as the 4d and 5p shells become occupied. For the atoms lighter than Cd, the (24s 16p 10d) sets with triple-zeta valence distributions are higher in energy than the corresponding double-zeta distribution. To ensure a triple-zeta distribution and a global energy minimum the (26s 16p 10d) sets were derived. Total atomic energies from the largest basis sets are between 198 and 284μE H above the numerical Hartree-Fock energies.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01113252
    Library Location Call Number Volume/Issue/Year Availability
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    Paper (German National Licenses)
    Fulltext
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