Analytical expressions of non-relativistic static multipole polarizabilities for hydrogen-like ions*

Mei, Xuesong; Zhou, Wanping; Qiao, Huijie

doi:10.1088/1674-1056/ab75d0

Cited by 3 publications

(3 citation statements)

References 22 publications

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“…An analytical connection between the Starkschall−Gordon rule and the quantum Drude oscillator (QDO) expression is nontrivial to obtain; however, to verify the consistency of the two expressions, it is possible to evaluate the C 8 /C 6 proportionality factor for the hydrogen atom, for which α Q , α μ , ⟨r 2 ⟩, and ⟨r 4 ⟩ are analytically available. 30,52 We start by taking the QDO expression for the C 8 coefficient where we introduce = It is now possible to evaluate f QDO and f SG from the analytical α Q , α μ and ⟨r 2 ⟩, ⟨r…”

Section: ■ Appendixmentioning

confidence: 99%

“…An analytical connection between the Starkschall–Gordon rule and the quantum Drude oscillator (QDO) expression is nontrivial to obtain; however, to verify the consistency of the two expressions, it is possible to evaluate the C 8 / C 6 proportionality factor for the hydrogen atom, for which α Q , α μ , ⟨ r 2 ⟩, and ⟨ r 4 ⟩ are analytically available. , …”

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confidence: 99%

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Generalized Many-Body Dispersion Correction through Random-Phase Approximation for Chemically Accurate Density Functional Theory

Poier¹,

Adjoua²,

Lagardère³

et al. 2023

J. Phys. Chem. Lett.

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We extend our recently proposed Deep Learning-aided many-body dispersion (DNN-MBD) model to quadrupole polarizability (Q) terms using a generalized Random Phase Approximation (RPA) formalism, thus enabling the inclusion of van der Waals contributions beyond dipole. The resulting DNN-MBDQ model only relies on ab initio-derived quantities as the introduced quadrupole polarizabilities are recursively retrieved from dipole ones, in turn modeled via the Tkatchenko−Scheffler method. A transferable and efficient deep-neuronal network (DNN) provides atom-in-molecule volumes, while a single range-separation parameter is used to couple the model to Density Functional Theory (DFT). Since it can be computed at a negligible cost, the DNN-MBDQ approach can be coupled with DFT functionals, such as PBE, PBE0, and B86bPBE (dispersionless). The DNN-MBQ-corrected functionals reach chemical accuracy while exhibiting lower errors compared to their dipole-only counterparts.

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Section: ■ Appendixmentioning

confidence: 99%

mentioning

confidence: 99%

Generalized Many-Body Dispersion Correction through Random-Phase Approximation for Chemically Accurate Density Functional Theory

Poier¹,

Adjoua²,

Lagardère³

et al. 2023

J. Phys. Chem. Lett.

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“…[46][47][48][49][50] The noted knowledge gap on the polarizability of charged particles relates both to the difficulty of manipulating highly reactive and unstable species, such as ions, in an experiment [38,[51][52][53][54] and to the fact that the precise evaluation of electric response properties of such electrondeficient and, even more so, electron-rich systems remains a hard nut to crack for conventional quantum chemical machinery. [21,25,28,29] The accurate data on the polarizability of charged species are primarily of fundamental relevance to the interpretation of the respective spectra [18,29,[53][54][55][56] and for the calculation of ionmolecular potentials. [57][58][59] At the same time, these data are also essential for several existing and emerging applications directly based on the intrinsic properties of ions themselves (quantum computing, [18,60,61] quantum metrology, [18,60,62] and development of optical frequency standards [18,21,23,53,60,63] ) as well for a number of issues where an appreciable ionization of the gaseous medium, due to the specific physical properties of charged particles as compared with their neutral counterparts, critically affects the macroscopic characteristics (optical refractivity, [31,[64][65][66] dielectric pe...…”

Section: Introductionmentioning

confidence: 99%

A simple semiempirical model for the static polarizability of ions

Sharipov

Loukhovitski

2023

Chinese Phys. B

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A concise analytical model for the static dipole polarizability of ionized atoms and molecules is created for the first time. As input, it requires, alongside the polarizability of neutral counterpart of a given ion, only the charge and elemental composition. This physically motivated semiempirical model is based on a number of established regularities in polarizability of charged monatomic and polyatomic compounds. In order to adjust it, the results of quantum chemistry calculations and gas-phase measurements available for a broad range of ionized multielectron species are employed. To counteract the appreciable bias in the literature data toward polarizability of monoatomic ions, for some molecular ions of general concern the results of the authors’ own density functional theory calculations are additionally invoked. A total of 541 data points are used to optimize the model. It is demonstrated that the model we suggested has reasonable (given the substantial uncertainties of the reference data) accuracy in predicting the static isotropic polarizability of arbitrarily charged ions of any size and atomic composition. The resulting polarizability estimates are found to achieve a coefficient of determination of 0.93 for the assembled data set. The created analytic tool is universally applicable and might be advantageous for some applications, where there is an urgent need for rapid low-cost evaluation of the static gas-phase polarizability of ionized atoms and molecules. This is especially relevant to constructing the complex models of nonequilibrium chemical kinetics aimed at precise describing the observable refractive index (dielectric permittivity) of plasma flows. The data sets that support the findings of this study are openly available in Science Data Bank at https://...

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

2023

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We present a semiempirical analytical model for the static polarizability of electronically excited atoms and molecules that 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.

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Analytical expressions of non-relativistic static multipole polarizabilities for hydrogen-like ions*

Cited by 3 publications

References 22 publications

Generalized Many-Body Dispersion Correction through Random-Phase Approximation for Chemically Accurate Density Functional Theory

Generalized Many-Body Dispersion Correction through Random-Phase Approximation for Chemically Accurate Density Functional Theory

A simple semiempirical model for the static polarizability of ions

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

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