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Titolo:
On the R2PI spectrum of AgNH3: a theoretical study of the quasidegeneracy of the first excited states
Autore:
Archirel, P; Dubois, V; Maitre, P;
Indirizzi:
Univ Paris Sud, Chim Phys Lab, F-91405 Orsay, France Univ Paris Sud Orsay France F-91405 Chim Phys Lab, F-91405 Orsay, France
Titolo Testata:
CHEMICAL PHYSICS LETTERS
fascicolo: 1-2, volume: 323, anno: 2000,
pagine: 7 - 13
SICI:
0009-2614(20000609)323:1-2<7:OTRSOA>2.0.ZU;2-5
Fonte:
ISI
Lingua:
ENG
Soggetto:
ALKALI-METAL ATOMS; LOW-LYING STATES; MOLECULAR CALCULATIONS; BASIS-SETS; SPECTROSCOPY; COMPLEXES;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
23
Recensione:
Indirizzi per estratti:
Indirizzo: Archirel, P Univ Paris Sud, Chim Phys Lab, Bat 350, F-91405 Orsay, France Univ Paris Sud Bat 350 Orsay France F-91405 405 Orsay, France
Citazione:
P. Archirel et al., "On the R2PI spectrum of AgNH3: a theoretical study of the quasidegeneracy of the first excited states", CHEM P LETT, 323(1-2), 2000, pp. 7-13

Abstract

The electronic ground state and the three first excited states of AgNH3 have been investigated theoretically. At the ab initio CASPT2 level, there isa quasi-degeneracy of the C-3v minima of the (2)A(1) and E-2 excited states(D-e = 1.38 and 1.40 eV, respectively). While the E-2 state displays a clear Ag(5p(pi)) + NH3 character, the nature of the (2)A(1) is more subtle, with both charge transfer and Rydberg characters. Semi-empirical introductionof the spin-orbit coupling enables the interpretation of a few features ofthe intricated R2PI spectrum. (C) 2000 Elsevier Science B.V. All rights reserved.

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Documento generato il 25/11/20 alle ore 10:16:46