Analysis of energetic effects in lithium fluoride crystals by means of ab-initio and MESQUAC-MO-SCF calculations.
نویسندگان
چکیده
منابع مشابه
An Ab Initio SCF-MO Study of Conformational Properties of Cyclodeca-1,2,3-triene
Ab initio calculation at HF/6-31G* level of theory for geometry optimization and MP2/6-31G*//HF/6-31G* for a single point total energy calculation are reported for the important energyminimumconformations and transition-state geometries of of cyclodeca-1,2,3-triene (1). The mostfavorable conformation of 1 is a unsymmetrical twist-chair (1-TC) structure. Degenerateinterconversion of 1-TC with it...
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ژورنال
عنوان ژورنال: Analytical Sciences
سال: 1987
ISSN: 0910-6340,1348-2246
DOI: 10.2116/analsci.3.395