Multiphoton core ionization dynamics of polyatomic molecules

Date

2013-07-28

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

212
views

0
downloads

The two-photon core ionization dynamics of gas-phase methane, carbon monoxide and nitrogen have been studied with a recent implementation of the lowest order perturbation theory in the framework of density functional theory and a multicentric basis set expansion of bound and scattering states. Ionization cross sections and angular asymmetry parameters have been calculated for the case of a single radiation beam and for both linear and circular light polarizations in the fixed nuclei approximation. Expected resonances due to core valence excitations enhance the cross section by several orders of magnitude.

Subject Keywords

Atomic and Molecular Physics, and Optics, Condensed Matter Physics

URI

https://hdl.handle.net/11511/57815

Journal

JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS

DOI

https://doi.org/10.1088/0953-4075/46/14/145101

Collections

Department of Chemistry, Article

Suggestions

OpenMETU
Core

Segregation formation, thermal and electronic properties of ternary cubic CdZnTe clusters: MD simulations and DFT calculations KURBAN, MUSTAFA; Erkoç, Şakir (Elsevier BV, 2017-04-01) Surface and core formation, thermal and electronic properties of ternary cubic CdZnTe clusters are investigated by using classical molecular dynamics (MD) simulations and density functional theory (DFT.) calculations. In this work, MD simulations of the CdZnTe clusters are performed by means of LAMMPS by using bond order potential (BOP). MD simulations are carried out at different temperatures to study the segregation phenomena of Cd, Zn and Te atoms, and deviation of clusters and heat capacity. After that,...
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...
Energetics and structural properties of carbon and oxygen doped hexagonal boron nitride sheets Kökten, Hatice (Elsevier BV, 2011-10-01) Energetics and structural properties of carbon and oxygen doped hexagonal boron nitride sheets have been investigated by performing density functional theory calculations. Substitutional doping model has been considered in the neutral charge state. C and O atoms replaced either B or N site in the system as impurities. A systematic study has been performed to see the effect of cell size on the calculated quantities, such as formation energy, relaxation energy, charge and bond length. It has been found that s...
Quantum chemical treatment of Li/Li+ doped defected carbon nanocapsules Pekoez, Rengin; Erkoç, Şakir (Elsevier BV, 2008-06-01) Structural and electronic properties of and () doped mono-vacancy defected carbon nanocapsule (CNC) systems have been investigated theoretically by performing semi-empirical self-consistent-field (SCF) molecular orbital (MO) and density functional theory (DFT) methods. Semi-empirical SCF MO method at PM3 level has been considered to optimize fully the geometry of the CNCs in their ground states. The total energies of these structures were calculated using B3LYP exchange-correlation functional in DFT metho...
STRUCTURAL STABILITY AND ENERGETICS OF C, SI, AND GE MICROCLUSTERS - EMPIRICAL MANY-BODY POTENTIAL-ENERGY FUNCTION CALCULATION Erkoç, Şakir (Springer Science and Business Media LLC, 1991-01-01) The structural stability and energetics of carbon, silicon, and germanium microclusters containing 3-7 atoms have been investigated by using a recently developed empirical many-body potential energy function (PEF), which comprises two- and three-body atomic interactions. The PEF satisfies both bulk cohesive energy per atom and bulk stability exactly. It has been found that the most stable C3-4 microclusters are linear with D-infinity-h symmetry but C5-7 microclusters are planar with D(nh) symmetry. Silic...

Citation Formats

D. Toffolı and P. Decleva, “Multiphoton core ionization dynamics of polyatomic molecules,” JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, pp. 0–0, 2013, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/57815.