Computational Chemistry and Molecular Modeling
Atomic, Molecular and Optical Physics
Wiley InterScience Backfile Collection 1832-2000
Chemistry and Pharmacology
The quantum dynamical behavior of the Van der Waals molecule (N2)2 and that of the ordered α and γ phases of solid N2 have recently been calculated, starting from the same ab initio N2—N2 potential. By interpreting the results of these calculations we try to improve our understanding of the libration/internal rotation motions of the N2 monomers and the orientational order-disorder (α-β) phase transition. Some new results are presented and further (mean-field and libron-model) calculations are proposed which assess explicitly the intermolecular pair correlation effects caused by the anisotropic interaction potential.
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