title: Conformational effects in photoelectron circular dichroism of alaninol.
abstract: A photoelectron circular dichroism (CD) study of the valence states of 2-amino-1-propanol (alaninol) in the gas phase is presented. The aim of the investigation is to reveal conformer population effects in the valence-state photoelectron spectrum. The experimental dispersion of the dichroic D parameter of valence states as a function of the photon excitation energy is compared with its theoretical value calculated by employing a multicentric basis set of B-spline functions and a Kohn-Sham Hamiltonian. The theoretical values are in very good agreement with the experimental data when the conformer population distribution is taken into account. Moreover, thanks to a comparison between experiment and theory, a clear assignment of the molecular orbital character and conformer geometry is given to the features of the photoelectron spectrum. This work indicates in a detailed experimental analysis that CD in photoelectron spectroscopy is an effective technique to disentangle the conformer assignment in photoelectron spectra.
authors.affiliation: Istituto Struttura della Materia, C.N.R. Via del Fosso del Cavaliere 100, 00133 Roma, Italy. stefano.turchini@ism.cnr.it
authors.forename: Stefano
authors.initials: S
authors.lastname: Turchini
authors.forename: Daniele
authors.initials: D
authors.lastname: Catone
authors.forename: Giorgio
authors.initials: G
authors.lastname: Contini
authors.forename: Nicola
authors.initials: N
authors.lastname: Zema
authors.forename: Simona
authors.initials: S
authors.lastname: Irrera
authors.forename: Mauro
authors.initials: M
authors.lastname: Stener
authors.forename: Devis
authors.initials: D
authors.lastname: Di Tommaso
authors.forename: Piero
authors.initials: P
authors.lastname: Decleva
authors.forename: Tommaso
authors.initials: T
authors.lastname: Prosperi