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Gauge-invariant atomic orbital theory shielding calculations

An additional source of chemical shielding anisotropies is that of ab initio theoretical calculations.20 25 There has been considerable progress in this area of molecular quantum mechanics, particularly with the use of gauge-invariant atomic orbitals within the framework of self-consistent-field (SCF) perturbation theory.26 In many cases the theoretical quantities have been extremely accurate and have served not only as a corroboration of experimental quantities but also as a reliable source of new data for molecules of second-row atoms (i.e., Li through F). [Pg.490]


See other pages where Gauge-invariant atomic orbital theory shielding calculations is mentioned: [Pg.520]    [Pg.297]    [Pg.297]    [Pg.297]    [Pg.297]    [Pg.150]    [Pg.333]    [Pg.333]    [Pg.372]    [Pg.67]    [Pg.59]   
See also in sourсe #XX -- [ Pg.150 ]




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Atomic orbitals calculating

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Atomic theory

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Gauge invariance

Gauge invariant

Gauge theory

Gauge-invariant atomic orbital

Invariant theory

Orbital Theory Calculations

Orbital invariance

Orbital shielding

Orbitals calculation

Shielding theory

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