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  • 1
    Electronic Resource
    Electronic Resource
    Structure of nitrogen molecular clusters (N2)n with 13≤n≤55 (1999)
    Springer
    The European physical journal 9 (1999), S. 189-193 
    Details
    ISSN: 1434-6079
    Keywords: PACS: 36.40.Mr Spectroscopy and geometrical structure of clusters
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract. We investigate the structural properties of nitrogen molecular clusters (N2) n using classical Monte Carlo simulations and optimization methods. As is the case for argon clusters, we find polyicosahedral (anti-Mackay) geometries above 13 molecules, and multilayer icosahedra with uncomplete outer shell (Mackay) geometries below 55 molecules. The crossover point between these two kinds of structures is located near 42 molecules, whereas it is at only 31 for argon. With a simple three-body (Axilrod–Teller) potential added to the standard Lennard–Jones model, we interpret this difference as the result of the strong anisotropy of the molecular potential.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s100530050424
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  • 2
    Electronic Resource
    Electronic Resource
    Orbital contributions to some two-electron properties (1980)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 1465-1472 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Analytical formulas are given for the orbital contributions to two-electron properties such as 〈r12n〉, with n = -2, -1, 1, 2, 3, and 4, for atomic systems in which orbitals are expanded as linear combinations of Gaussian functions. Numerical values for all possible contributions in the atoms Li to Ne have been calculated at the Hartree-Fock level. These quantities are compared and discussed to show what kind of information can be obtained from such quantities. The influence of the basis set size has also been considered.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560180610
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    Paper (German National Licenses)
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