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Dynamique moléculaire du cristal ammoniac. Calcul ab initioSCF de l'energie electronique (1980)

Et S. Odiot, J. Bridet ; Fliszar, S.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 18 (1980), S. 675-688

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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: The wave function and total energy of ammonia crystal are determined from the results of a totally optimized STO-3G ab initio calculation of the tetramer, pattern of the crystal. The crystal electronic energy is expressed in terms of the interatomic distances and charge density matrix elements. The geometry obtained from optimization of the tetramer energy on geometric parameters is in very good agreement with the experimental data of the crystal.

Additional Material: 2 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560180303

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