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Zoekopdracht: faculteit: "FNWI" en publicatiejaar: "2002"

AuteursD.H.A. ter Steege, C. Lagrost, W.J. Buma, D.A. Leigh, F. Zerbetto
TitelExcited and ionic states of formamide: an excited-state photoelectron spectroscopy and ab initio study.
TijdschriftJournal of Chemical Physics
FaculteitFaculteit der Natuurwetenschappen, Wiskunde en Informatica
Instituut/afd.FNWI: Van 't Hoff Institute for Molecular Sciences (HIMS)
Trefwoordenformamide; PES; ab initio calculations; molecular structure; radical cations
Basisclassificatie33.33 ; 35.11 ; 35.51
SamenvattingHigh-resolution excited-state photoelectron spectroscopy has been applied to unravel the spectroscopic and dynamic properties of the excited states of formamide populated by two- and three-photon excitation. In combination with ab initio calculations, this approach has led to various reassignments of previously observed states, and to the observation of new states. One of the aspects that particularly emerges from the present study is the important role of vibronic coupling, which leads to states of heavily mixed character. Projection on the ionic manifold-as is done in our studies-is, however, able to determine the various contributions of the wave function. Our studies have enabled us as well to resolve an apparent disagreement concerning the values of the ionization energies of the ground and first excited state of the radical cation. We find here adiabatic values of 10.233+/-0.008 and 10.725+/-0.020 eV, respectively. A final issue our studies shed light on concerns the vibrational properties of the ground state of the radical cation. (C) 2002 American Institute of Physics.
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