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Nonadiabatic effects in the photoelectron spectra of HCl and DCl. II. Theory
2002 (engelsk)Inngår i: Physical Review A. Atomic, Molecular, and Optical Physics, ISSN 1050-2947, E-ISSN 1094-1622, Vol. 65, nr 1Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

The vibrationally resolved photoelectron spectra of HCl and DCl in the 25-28 eV region were computed using a time-dependent approach for the nuclear dynamics. The spectral features cannot be understood without including a nonadiabatic coupling between the dissociative 3 (2)Sigma(+) state and the bound 4 (2)Sigma(+) state in the adiabatic picture. Alternatively, in the diabatic picture a dissociative two-hole-one-particle state interacts with a bound one-hole state. The molecular system is of intermediate coupling strength, i.e., it cannot be described by a single potential-energy curve. The interaction between a bound and a dissociative state leads to Fano resonances superimposed on a broad back-round, as observed in the experimental spectra [Burmeister et al., Phys. Rev. A 65, 012704 (2001)]. From modified potential-energy curves, all features of the experimental spectra, including Fano resonance parameters and lifetimes, were reproduced. From the simulations we observe that two additional peaks in the experimental DCl spectra should appear if the resolution were to be enhanced to around 10 meV.

sted, utgiver, år, opplag, sider
2002. Vol. 65, nr 1
Emneord [en]
intermediate coupling strength, predissociation, resonances, ibr
Identifikatorer
URN: urn:nbn:se:kth:diva-21258ISI: 000173273800063OAI: oai:DiVA.org:kth-21258DiVA, id: diva2:339956
Merknad
QC 20100525Tilgjengelig fra: 2010-08-10 Laget: 2010-08-10 Sist oppdatert: 2017-12-12bibliografisk kontrollert

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Andersson, L. Mauritz
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Physical Review A. Atomic, Molecular, and Optical Physics

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