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Dynamique moléculaire du cristal ammoniac. Calcul ab initio SCF de l'energie electronique
Author(s) -
Et S. Odiot J. Bridet,
Fliszar S.
Publication year - 1980
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560180303
Subject(s) - tetramer , ab initio , crystal (programming language) , chemistry , wave function , ab initio quantum chemistry methods , computational chemistry , atomic physics , crystallography , physics , molecule , biochemistry , enzyme , organic chemistry , computer science , programming language
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.