On the Analysis of High Harmonic Generation Spectra of Atoms and Molecules Using Molecular Electrostatic Potential

Bag, S and Chandra, S and Chakraborty, S and Bhattacharya, A (2021) On the Analysis of High Harmonic Generation Spectra of Atoms and Molecules Using Molecular Electrostatic Potential. In: Journal of Physical Chemistry A, 125 (17). pp. 3689-3695.

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Abstract

One of the factors that limits the application of the single active electron (SAE) formalism to simulate the high harmonic generation (HHG) spectra of atoms and molecules using the time-dependent Schrödinger equation (TDSE) is the unknown model effective one-dimensional potential energy (V(x)) curve for the SAE. In the present contribution, we show that V(x) can be constructed from the one-dimensional molecular electrostatic potential (MEP) of the respective cation to access theoretical HHG spectra not only for simple atoms but also for multielectron complex molecules. ©

Item Type:	Journal Article
Publication:	Journal of Physical Chemistry A
Publisher:	American Chemical Society
Additional Information:	The copyright for this article belongs to American Chemical Society
Keywords:	Atoms; Electrostatics; Molecular interactions; Molecules; Potential energy, Complex molecules; Dinger equation; High harmonic generation; Molecular electrostatic potentials; Multi-electron; One-dimensional potential; Single active electrons; Time dependent, Harmonic generation
Department/Centre:	Division of Chemical Sciences > Inorganic & Physical Chemistry
Date Deposited:	17 Aug 2021 06:20
Last Modified:	17 Aug 2021 06:20
URI:	http://eprints.iisc.ac.in/id/eprint/69192

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