Spectroscopies of electronic transitions
Molecular modeling

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J1013 V1 Article

Spectroscopies of electronic transitions


Molecular modeling

Author : Hervé TOULHOAT

Publication date: June 10, 2007, Review date: March 1, 2015 | Lire en français

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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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