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Electronic structure minimum energy path calculations

A full characterization of the electronic structure of this compound requires the calculation of its spectral and magnetic properties as well as the calculation of the potential energy surfece of the spin states as a fiinction of nuclear displacements. Minimum energy path calculations were used to compute the frequences v. associated to the normal coordinate Q. which does descibe the ddocalization of an extra electron over two formal Fe(III) sites. The results of these calculations [56] are reported in the following part. [Pg.127]

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See also in sourсe #XX -- [ Pg.400 ]



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1 energy minimum

4.14. Calculated electronic structure

Electron energy calculations, (

Electron paths

Electronic calculation

Electronic energy minimum

Electronic structure calculations

Energy path

Energy structure

Minimum energy path

Minimum path

Path calculation

Structure calculations

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