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Photoionization of C: Effects of Correlation on Cross Sections and Angular Distributions of Valence Subshells.
J Phys Chem A
January 2020
Dipartimento di Scienze Chimiche e Farmaceutiche , Universita' di Trieste, Via Giorgieri 1 , I-34127 Trieste , Italy.
Calculations of the photoionization cross section and asymmetry parameter, β, are performed at the density functional theory (DFT) and time-dependent density functional theory (TDDFT) levels for all 32 valence levels of C. Accurate numerical results are obtained for the isolated molecule in icosahedral symmetry. A detailed analysis based on the comparison between the DFT and TDDFT results allows the identification of four types of resonances: the well-known confinement resonances of mainly geometrical origin, shape resonances native to the ionization channel, induced shape resonances, and autoionization resonances brought about by interchannel coupling, as well as their different prominence in cross section or asymmetry parameter.
View Article and Find Full Text PDFElectron Correlation in the Ionization Continuum of Molecules: Photoionization of N in the Vicinity of the Hopfield Series of Autoionizing States.
J Phys Chem Lett
February 2018
Departamento de Química, Módulo 13, Universidad Autónoma de Madrid , 28049 Madrid, Spain , EU.
Direct measurement of autoionization lifetimes by using time-resolved experimental techniques is a promising approach when energy-resolved spectroscopic methods do not work. Attosecond time-resolved experiments have recently provided the first quantitative determination of autoionization lifetimes of the lowest members of the well-known Hopfield series of resonances in N. In this work, we have used the recently developed XCHEM approach to study photoionization of the N molecule in the vicinity of these resonances.
View Article and Find Full Text PDFTime dependent density functional study of the photoionization dynamics of SF6.
J Chem Phys
March 2006
Dipartimento di Scienze Chimiche, Università di Trieste, Via L. Giorgieri 1, I-34127 Trieste, Italy.
The B-spline linear combination of atomic orbitals method has been employed to study the valence and core photoionization dynamics of SF6. The cross section and asymmetry parameter profiles calculated at the time dependent density functional theory level have been found to be in fairly nice agreement with the experimental data, with the quality of the exchange-correlation statistical average of orbital potential results superior to the Van Leeuwen-Baerends 94 (LB94) ones [Phys. Rev.
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