Density functional theory for molecular multiphoton ionization in the perturbative regime

Download

index.pdf

Date

2012-10-07

Author

Toffolı, Danıele
Decleva, Piero

Metadata

Show full item record

This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Item Usage Stats

113
views

0
downloads

A general implementation of the lowest nonvanishing order perturbation theory for the calculation of molecular multiphoton ionization cross sections is proposed in the framework of density functional theory. Bound and scattering wave functions are expanded in a multicentric basis set and advantage is taken of the full molecular point group symmetry, thus enabling the application of the formalism to medium-size molecules. Multiphoton ionization cross sections and angular asymmetry parameters have been calculated for the two- and four-photon ionization of the H-2(+) molecule, for linear and circular light polarizations. Both fixed and random orientations of the target molecule have been considered. To demonstrate the efficiency of the proposed methodology, the two-photon cross section and angular asymmetry parameters for the HOMO and HOMO-1 orbital ionization of benzene are also presented. (C) 2012 American Institute of Physics

Subject Keywords

Closed-shell atoms, 2-Photon ionization, Photoionization, H-2(+), Continuum, Exchange, Fields

URI

https://hdl.handle.net/11511/52122

Journal

JOURNAL OF CHEMICAL PHYSICS

DOI

https://doi.org/10.1063/1.4754820

Collections

Department of Chemistry, Article

Suggestions

OpenMETU
Core

Density Functional Theory Calculations on Polyacene Molecules Pekoz, Rengin; Erkoç, Şakir (2010-03-01) The structural and electronic properties of isolated linear and zigzag type polyacene molecules have been investigated by density functional theory calculations using B3LYP exchange-correlation functional with 6-31G(d) basis set. The zigzag polyacene molecules found to be energetically more stable than the linear structures and the optimized molecules of both types have planar geometries. In the present study, more attention has been given to the picene molecule which is a rival to pentacene molecule and ha...
Density functional theory investigation of two-dimensional dipolar fermions in a harmonic trap Toffoli, Hande; TANATAR, BİLAL (2014-08-13) We investigate the behavior of polarized dipolar fermions in a two-dimensional harmonic trap in the framework of the density functional theory (DFT) formalism using the local density approximation. We treat only a few particles interacting moderately. Important results were deduced concerning key characteristics of the system such as total energy and particle density. Our results indicate that, at variance with Coulombic systems, the exchangecorrelation component was found to provide a large contribution to...
Density functional theory study on the structural properties and energetics of Zn(m)Te(n) microclusters Pekoez, Rengin; Erkoç, Şakir (Elsevier BV, 2008-08-01) Density functional theory calculations with B3LYP exchange-correlation functional using CEP-121G basis set have been carried out in order to elucidate the structural properties and energetics of neutral zinc telluride clusters, Zn(m)Te(n)(m + n <= 6), in their ground states. The geometric structures, binding energies, vibrational frequencies and infrared intensities, Mulliken charges on atoms, HOMO and LUMO energies, the most possible dissociation channels and their corresponding energies for the clusters h...
Density functional theory (DFT) study of BaScO3H0.5 compound and its hydrogen storage properties Gencer, Ayşenur; Surucu, Gokhan (Canadian Science Publishing, 2019-11-01) BaScO3 and its hydride BaScO3H0.5 have been investigated using density functional theory (DFT) with the generalized gradient approximation (GGA). BaScO3 perovskite can crystallize in five possible crystal structures: orthorhombic (Pnma), tetragonal (P4mm), rhombohedral (R-3c), hexagonal (P63/mmc), and cubic (Pm-3m). These five possible phases have been optimized to obtain the most stable phase of BaScO3. The orthorhombic phase, being the most stable and having the lowest volume among the studied phases, has...
Density functional theory calculations for mercury fulminate Turker, L; Erkoç, Şakir (Elsevier BV, 2004-12-31) The structural and electronic properties of isolated neutral mercury fulminate molecule (C2N2O2Hg) have been investigated by performing density functional theory calculations at B3LYP level. The optimum geometry, vibrational frequencies, electronic structure, and some thermodynamical values of the molecule considered have been obtained in its ground state.

Citation Formats

D. Toffolı and P. Decleva, “Density functional theory for molecular multiphoton ionization in the perturbative regime,” JOURNAL OF CHEMICAL PHYSICS, pp. 0–0, 2012, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/52122.