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Title of article :
On the R2PI spectrum of AgNH3: a theoretical study of the quasidegeneracy of the first excited states
Author/Authors :
Archirel، نويسنده , , Pierre and Dubois، نويسنده , , Vincent and Ma??tre، نويسنده , , Philippe، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2000
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Abstract :
The electronic ground state and the three first excited states of AgNH3 have been investigated theoretically. At the ab initio CASPT2 level, there is a quasi-degeneracy of the C3v minima of the 2A1 and 2E excited states (De=1.38 and 1.40 eV, respectively). While the 2E state displays a clear Ag(5pπ)+NH3 character, the nature of the 2A1 is more subtle, with both charge transfer and Rydberg characters. Semi-empirical introduction of the spin–orbit coupling enables the interpretation of a few features of the intricated R2PI spectrum.
Journal title :
Chemical Physics Letters
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