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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
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    Strategies for vectorizing the sparse matrix vector product on the CRAY XMP, CRAY 2, and CYBER 205 (1987)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 8 (1987), S. 636-644 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Large randomly sparse matrix vector products are important in a number of applications in computational chemistry, such as matrix diagonalization and the solution of simultaneous equations. Vectorization of this process is considered for the CRAY XMP, CRAY 2, and CYBER 205, using a matrix of dimension of 20 000 with from 1% to 6% nonzeros. Efficient SCATTER/GATHER capabilities add coding flexibility and yield significant improvements in performance. For the CYBER 205, it is shown that minor changes in the IO can reduce the CPU time by a factor of 50. Similar changes in the CRAY codes make a far smaller improvement.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540080508
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    Paper (German National Licenses)
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