Article | REF: J1013 V1

Molecular modeling

Author: Hervé TOULHOAT

Publication date: June 10, 2007, Review date: March 1, 2015

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4. Spectroscopies of electronic transitions

Calculating absorption or emission spectra in energy ranges involving electronic transitions, i.e. from the visible to the shortest wavelengths, requires good precision on the energy levels of excited states.

In the dipole approximation, an absorption transition is described by the matrix element :

A if = <Ψ i │E │Ψ f >

with :

E
 : 
local electric field vector
Ψ i and Ψ f...
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Spectroscopies of electronic transitions