TABLE 2. Hybridization and overlap values obtained with non-orthogonal hybrid orbitals within a valence bond calculation of cyclopropane" [Pg.57]

TABLE 3. Overlap values calculated using non-orthogonal hybrid orbitals within valence [Pg.58]

By using a set of overlapping (hybrid) atomic orbitals to construct antisymmetric non-orthogonal functions which eire interpretable as chemical structures, the VB model aims to [Pg.660]

Natural bond orbital (NBO) analysis The NBO analysis transforms the canonical delocalized Hartree-Fock (HF) MOs and non-orthogonal atomic orbitals (AOs) into the sets of localized natural atomic orbitals (NAOs), hybrid orbitals (NHOs), and bond orbital (NBOs). Each of these localized basis sets is complete, orthonormal, and describes the wavefunction with the minimal amount of filled orbitals in the most rapidly convergent fashion. Filled NBOs describe the hypothetical, strictly localized Lewis structure. NPA charge assignments based on NBO analysis correlate well with empirical charge measures. [Pg.56]

See also in sourсe #XX -- [ Pg.55 , Pg.57 , Pg.58 ]

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