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Type: Artigo de periódico
Title: Photoexcitation And Ionization In Acetylene
Author: Machado L.E.
Leal E.P.
Csanak G.
McKoy B.V.
Langhoff P.W.
Abstract: Theoretical studies are reported of photoexcitation and ionization processes in the acetylene molecule. The calculations performed employ Franck-Condon and static-exchange approximations, and implicitly invoke vibrational and rotational closure. Detailed comparisons with recent spectral assignments, electron-impact excitation studies, and total and partial-channel cross-sectional measurements indicate that the theoretical results provide a useful first approximation to the complete dipole excitation/ionization spectrum of C2H2. The calculated discrete spectra are seen to include contributions from virtual 4σg(n/σ*) and 1πg(π*) orbitals, which appear an valence interlopers in the 1πu→ nsσg, 2σu → nsσg, 1σu → nsσg and 2σu → ndπg, 1σu → ndπg Rydberg series, respectively, in good accordance with spectral measurements. By contrast, the 3σu(σ*) virtual valence orbital gives rise to prominent diabatic resonance features above threshold in the 3σg → kσu, 2σg → kσu, and 1σg → kσu cross-sections, results that are in good quantitative accordance with corresponding experimental studies. Prominent features in the measured (1πu -1)X2Πu partial cross-section, which is in good accordance with the present values, are attributed to autoionization 2σu → 1πg(π*) and 4σg(n/σ*) intravalence transitions. © 1982.
Rights: fechado
Identifier DOI: 10.1016/0368-2048(82)85001-9
Date Issue: 1982
Appears in Collections:Unicamp - Artigos e Outros Documentos

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