Symmetrical overlap transformations of function basis sets: the LCAO MO and quantum similarity practical cases
نویسنده
چکیده
Quantum chemical computational procedures, like LCAOMO theory and quantum similarity, use non orthogonal function basis sets, which define finite dimensional subspaces of a Hilbert space. Based on the original overlap metric matrices, generated by the chosen finite non orthogonal basis sets, there are several symmetrical overlap and basis set transformations possible. This study tries to find out the general point of view, from where all these procedures can be studied in a clear generalized perspective.
منابع مشابه
KINETIC STUDIES USING SEMI-EMPIRICAL SELF- CONSISTENT FIELD (SCF) MOLECULAR ORBITAL (MO) METHOD: PARTI. A MODIFIED NEGLECT OF DIATOMIC OVERLAP (MNDO) STUDY OF THE PYROLYSIS OF ETHYL VINYL ETHER
Using a computer code called MOPAC, an acronym for a general Molecular Orbital Package (Quantum Chemistry Programme Exchange (QCPE) Programme No. 455), the geometries and heats of formation of the reactant, the products and the trdnsition state were computed by the MNDO semi- empiricalself consistent field (SCF) method for the pyrolysis of ethyl vinyl ether. ((Force))calculation on the reac...
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