Show/Hide Menu
Hide/Show Apps
Logout
Türkçe
Türkçe
Search
Search
Login
Login
OpenMETU
OpenMETU
About
About
Open Science Policy
Open Science Policy
Open Access Guideline
Open Access Guideline
Postgraduate Thesis Guideline
Postgraduate Thesis Guideline
Communities & Collections
Communities & Collections
Help
Help
Frequently Asked Questions
Frequently Asked Questions
Guides
Guides
Thesis submission
Thesis submission
MS without thesis term project submission
MS without thesis term project submission
Publication submission with DOI
Publication submission with DOI
Publication submission
Publication submission
Supporting Information
Supporting Information
General Information
General Information
Copyright, Embargo and License
Copyright, Embargo and License
Contact us
Contact us
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
220
views
0
downloads
Cite This
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
IEEE
ACM
APA
CHICAGO
MLA
BibTeX
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.