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Closed-shell molecule, self-consistent field configuration, calculation

A key development in quantum chemistry has been the computation of accurate self-consistent-field wave functions for many diatomic and polyatomic molecules. The principles of molecular SCF calculations are essentially the same as for atomic SCF calculations (Section 11.1). We shall restrict ourselves to closed-shell configurations. For open shells, the formulas are more complicated. [Pg.426]


See other pages where Closed-shell molecule, self-consistent field configuration, calculation is mentioned: [Pg.393]    [Pg.115]    [Pg.270]    [Pg.16]    [Pg.635]    [Pg.261]    [Pg.709]   
See also in sourсe #XX -- [ Pg.11 , Pg.13 , Pg.14 ]




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Closed shell

Closed shell configuration

Closed-shell molecule, self-consistent

Field calculations

Molecules calculation

Molecules field

Self-Consistent Field

Self-consistent calculations

Self-consistent field calculations

Self-consistent field calculations molecules

Self-consisting fields

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