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
Permalink