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Perfect pairing approximation

The validity of a perfect-pairing approximation depends on the particular choice of paired orbitals and may be improved by introducing new orbitals, as linear combinations of the original set, so as to lower the energy of the structure. Mixing of the orbitals in this way, in the context of VB theory, is usually referred to as hydidiza-... [Pg.381]

Special emphasis is placed on (i) the validity of a core/valence separation, with and without freezing of the core orbitals (ii) the quality of a perfect-pairing approximation, where appropriate, and the need for resonance mixing as the geometry changes (iii) the effect of various constraints during the optimization of the orbitals - and the way in which they affect the qualitative picture of the origin of the bonds. [Pg.392]

See other pages where Perfect pairing approximation is mentioned: [Pg.393]    [Pg.24]    [Pg.233]    [Pg.236]    [Pg.499]    [Pg.17]    [Pg.20]    [Pg.240]    [Pg.190]    [Pg.11]    [Pg.122]    [Pg.191]    [Pg.228]    [Pg.239]    [Pg.81]    [Pg.81]    [Pg.378]    [Pg.380]    [Pg.381]    [Pg.200]    [Pg.190]    [Pg.35]    [Pg.21]    [Pg.499]    [Pg.608]    [Pg.36]    [Pg.586]    [Pg.1177]    [Pg.1194]    [Pg.2293]    [Pg.557]    [Pg.217]    [Pg.218]    [Pg.219]    [Pg.221]   
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See also in sourсe #XX -- [ Pg.608 ]

See also in sourсe #XX -- [ Pg.586 ]

See also in sourсe #XX -- [ Pg.70 ]

See also in sourсe #XX -- [ Pg.219 , Pg.220 ]



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Pair approximation

Perfect-pairing

Perfecting

Perfection

Perfectly

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