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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
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- 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.
ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 25/11/20 alle ore 10:16:46