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Title: Nonlinear time-dependent density-functional-theory study of ionization and harmonic generation in CO{sub 2} by ultrashort intense laser pulses: Orientational effects

Abstract

Time-dependent density-functional-theory (TDDFT) methods are used to calculate the orientational dependence of ionization and molecular high-order harmonic generation (MHOHG) in the CO{sub 2} molecule as a function of laser intensity I{sub 0{>=}}10{sup 14} W/cm{sup 2} for few-cycle 800 nm laser pulses. A time-series analysis is used to confirm the recollision model in MHOHG for different density potentials. It is found that at intensities I{sub 0}>3.5x10{sup 14} W/cm{sup 2}, lower highest occupied molecular orbitals (HOMO's) contribute significantly to ionization and to the MHOHG process. This is due to the symmetry of these orbitals. Even though such lower orbitals have higher ionization potentials (IP), ionization and MHOHG processes occur when orbital densities are maximum with laser polarization direction.

Authors:
;  [1]
  1. Laboratoire de Chimie Theorique, Faculte des sciences and Universite de Sherbrooke, Quebec, J1K 2R1 (Canada)
Publication Date:
OSTI Identifier:
21408264
Resource Type:
Journal Article
Journal Name:
Physical Review. A
Additional Journal Information:
Journal Volume: 81; Journal Issue: 2; Other Information: DOI: 10.1103/PhysRevA.81.023411; (c) 2010 The American Physical Society; Journal ID: ISSN 1050-2947
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; CARBON DIOXIDE; DENSITY; DENSITY FUNCTIONAL METHOD; FUNCTIONS; HARMONIC GENERATION; IONIZATION; IONIZATION POTENTIAL; LASERS; MOLECULES; NONLINEAR PROBLEMS; POLARIZATION; POTENTIALS; PULSES; SYMMETRY; TIME DEPENDENCE; TIME-SERIES ANALYSIS; CALCULATION METHODS; CARBON COMPOUNDS; CARBON OXIDES; CHALCOGENIDES; FREQUENCY MIXING; MATHEMATICS; OXIDES; OXYGEN COMPOUNDS; PHYSICAL PROPERTIES; STATISTICS; VARIATIONAL METHODS

Citation Formats

Fowe, Emmanuel Penka, and Bandrauk, Andre D. Nonlinear time-dependent density-functional-theory study of ionization and harmonic generation in CO{sub 2} by ultrashort intense laser pulses: Orientational effects. United States: N. p., 2010. Web. doi:10.1103/PHYSREVA.81.023411.
Fowe, Emmanuel Penka, & Bandrauk, Andre D. Nonlinear time-dependent density-functional-theory study of ionization and harmonic generation in CO{sub 2} by ultrashort intense laser pulses: Orientational effects. United States. https://doi.org/10.1103/PHYSREVA.81.023411
Fowe, Emmanuel Penka, and Bandrauk, Andre D. Mon . "Nonlinear time-dependent density-functional-theory study of ionization and harmonic generation in CO{sub 2} by ultrashort intense laser pulses: Orientational effects". United States. https://doi.org/10.1103/PHYSREVA.81.023411.
@article{osti_21408264,
title = {Nonlinear time-dependent density-functional-theory study of ionization and harmonic generation in CO{sub 2} by ultrashort intense laser pulses: Orientational effects},
author = {Fowe, Emmanuel Penka and Bandrauk, Andre D},
abstractNote = {Time-dependent density-functional-theory (TDDFT) methods are used to calculate the orientational dependence of ionization and molecular high-order harmonic generation (MHOHG) in the CO{sub 2} molecule as a function of laser intensity I{sub 0{>=}}10{sup 14} W/cm{sup 2} for few-cycle 800 nm laser pulses. A time-series analysis is used to confirm the recollision model in MHOHG for different density potentials. It is found that at intensities I{sub 0}>3.5x10{sup 14} W/cm{sup 2}, lower highest occupied molecular orbitals (HOMO's) contribute significantly to ionization and to the MHOHG process. This is due to the symmetry of these orbitals. Even though such lower orbitals have higher ionization potentials (IP), ionization and MHOHG processes occur when orbital densities are maximum with laser polarization direction.},
doi = {10.1103/PHYSREVA.81.023411},
url = {https://www.osti.gov/biblio/21408264}, journal = {Physical Review. A},
issn = {1050-2947},
number = 2,
volume = 81,
place = {United States},
year = {2010},
month = {2}
}