A simple semiempirical model for the static polarizability of electronically excited atoms and molecules

doi:10.1088/1674-1056/ac8342

Abstract We present a semiempirical analytical model for the static polarizability of electronically excited atoms and molecules, which requires very few readily accessible input data, including the ground-state polarizability, elemental composition, ionization potential, and spin multiplicities of excited and ground states. This very simple model formulated in a semiclassical framework is based on a number of observed trends in polarizability of electronically excited compounds. To adjust the model, both accurate theoretical predictions and reliable measurements previously reported elsewhere for a broad range of multielectron species in the gas phase are utilized. For some representative compounds of general concern that have not yet attracted sufficient research interest, the results of our multireference second-order perturbation theory calculations are additionally engaged. We show that the model we developed has reasonable (given the considerable uncertainties in the reference data) accuracy in predicting the static polarizability of electronically excited species of arbitrary size and excitation energy. These findings can be useful for many applications, where there is a need for inexpensive and quick assessments of the static gas-phase polarizability of excited electronic states, in particular, when building the complex nonequilibrium kinetic models to describe the observed optical refractivity (dielectric permittivity) of nonthermal reacting gas flows.

Keywords: polarizability electronic excitation semiempirical model quantum chemistry

Received: 26 May 2022
Revised: 08 July 2022
Accepted manuscript online: 22 July 2022

PACS:	33.15.Kr	(Electric and magnetic moments (and derivatives), polarizability, and magnetic susceptibility)
	31.15.ap	(Polarizabilities and other atomic and molecular properties)
	31.15.vj	(Electron correlation calculations for atoms and ions: excited states)
	51.70.+f	(Optical and dielectric properties)

Fund: The work is supported by the grant of the Russian Science Foundation (project No. 22-29-00124).

Corresponding Authors: Alexander S Sharipov
E-mail: aleksandr.sharipov@phystech.edu,assharipov@ciam.ru

Cite this article:

Alexander S Sharipov, Alexey V Pelevkin, and Boris I Loukhovitski A simple semiempirical model for the static polarizability of electronically excited atoms and molecules 2023 Chin. Phys. B 32 043301

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A simple semiempirical model for the static polarizability of electronically excited atoms and molecules

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