Electrostatic Polarizability and Shielding Factors for Ions of Neon Configuration

Lahiri, Joydev; Mukherji, Anil K.

doi:10.1103/physrev.153.386

Cited by 102 publications

(9 citation statements)

References 9 publications

(3 reference statements)

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“…The dipole polarizabilities thus determined are compared in table 2 with the results of other calculations [31][32][33] and measurements [33]. One can see that our values for α d show a weak dependence and agree to within 5-10% with the measured ones.…”

Section: Calculation Of Core Polarization Potentialsupporting

confidence: 66%

Integral limit theorems for sums of additive functions with shifted arguments

Timofeev¹

1995

Izv. Math.

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The effect of the polarization of the atomic core by the outer electron on near-threshold photo-ionization of alkali atoms (Na-Cs) and metastable rare gas atoms (Ne * -Xe * ) is investigated. The variational principle is applied to compute the core polarization potential and thereby obtain dipole polarizabilities of the alkali and rare gas ions. The calculated potential is considerably deeper inside the atomic core than the previously used core polarization potentials. Inclusion of the core polarization potential leads to a better agreement of calculated near-threshold photo-ionization cross sections with experimental data in the threshold region, especially for the alkali atoms. 0953-4075/99/040973+14$19.50

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Section: Calculation Of Core Polarization Potentialsupporting

confidence: 66%

Integral limit theorems for sums of additive functions with shifted arguments

Timofeev¹

1995

Izv. Math.

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“…20 15 for the p sub-set and so on. Here, 1 is the most diffuse exponent and ␤ is the ratio parameter.…”

Section: ͑7͒mentioning

confidence: 99%

“…Most of the early calculations used the ͑coupled͒ Hartree-Fock method. 15,16 Relativistic coupled Hartree-Fock calculations have been reported 17 to yield ␣ D (Rb ϩ )ϭ9.08 and ␣ D (Cs ϩ )ϭ15.8 a.u. The importance of suitable basis sets was realized by Miadoková and co-workers 18 who calculated dipole polarizabilities of Li ϩ to Fr ϩ at the relativistic coupled-cluster Douglas-Kroll ͑DK͒ level.…”

Section: Introductionmentioning

confidence: 99%

Fully relativistic coupled-cluster static dipole polarizabilities of the positively charged alkali ions from Li+ to 119+

Lim

Laerdahl

Schwerdtfeger

2002

The Journal of Chemical Physics

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Ground-state properties and static dipole polarizabilities of the alkali dimers from K 2 n to Fr 2 n ( n = 0 , + 1 ) from scalar relativistic pseudopotential coupled cluster and density functional studies Accurate relativistic many-body calculations of van der Waals coefficients C 8 and C 10 for alkali-metal dimersThe correlation, relativistic, and vibrational contributions to the dipole moments, polarizabilities, and first and second hyperpolarizabilities of ZnS, CdS, and HgSThe static dipole polarizabilities of the positively charged alkali atoms from Li ϩ to 119 ϩ ͑eka-Fr͒ were obtained from relativistic coupled-cluster theory using a scalar relativistic Douglas-Kroll Hamiltonian. Spin-orbit coupling effects were obtained from a fully relativistic four-component Dirac-Hartree-Fock scheme followed by a second-order many-body perturbation treatment to account for electron correlation. Electron correlation effects are found to be small for all ions, but become more sizable as the nuclear charge increases. Scalar relativistic effects dominate over electron correlation for Cs ϩ , Fr ϩ , and 119 ϩ . Spin-orbit coupling is non-negligible for the heaviest elements Fr ϩ and 119 ϩ , where they dominate over both electron correlation and scalar relativistic effects. Breit interactions obtained for Cs ϩ and Fr ϩ can safely be neglected. A relationship between dipole polarizabilities and second ionization potentials is established. The use of a basis set limit one-electron description and a high level treatment of electron correlation and relativistic effects makes our results the most accurate available for the stable dipole polarizabilities ͑1.00Ϯ0.04 a.u. for Na ϩ , 5.52Ϯ0.04 a.u. for K ϩ , 9.11Ϯ0.04 a.u. for Rb ϩ , 15.8Ϯ0.1 a.u. for Cs ϩ , 20.4Ϯ0.2 a.u. for Fr ϩ , and 32Ϯ1 a.u. for 119 ϩ ).

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“…The free ion polarizabilities reported by Sternheimer [lo] and Coker [12] satisfy the criterion without any failure. The free state polarizability for F-ion reported by Pauling [9] and Fajan and Joos [7] seems to be somewhat smaller than its actual value as shown by Coker [12] on the basis of the polarizability of the F-ion determined by Lahiri and Mukherjee [24] using the coupled Hartree-Fock method. In case of alkaline-earth chalcogenides the criterion is satisfied for all the cases except that for BaO with the free state polarizabilities reported by Fajans and Joos [7].…”

Section: Comparison Of Free State and Crystalline State Polarizabilitiesmentioning

confidence: 63%

Analysis of Electronic Polarizabilities in Ionic Crystals

Dikshit

Kumar

1991

Physica Status Solidi (b)

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The existing sets of additive electronic polarizabilities for alkali halides and alkaline earth chalcogenides are examined by evaluating the high frequency electronic dielectric constants and presenting a comparison with experimental data. The crystalline state values of polarizabilities are also compared with free ion values. Various physical effects responsible for changing the values of polarizabilities in the crystalline state are discussed. The differences in free state and crystalline state polarizabilities are investigated in terms of the classical model due to Havinga and quantum mechanical model due to Yamashita and Kurosawa.Existierende Sitze der additiven elektronischen Polarisierbarkeiten fur Alkalihalogenide und Alkalierdchalkogenide werden durch Berechnung der elektronischen Hochfrequenzdielektrizitatskonstanten und Vergleich mit experimentellen Werten untersucht. Die Werte der Polarisierbarkeiten des Kristallzustands werden auch mit den Werten der freien Ionen verglichen. Verschiedene physikalische Effekte, die fur die Anderung der Werte der Polarisierbarkeiten im kristallinen Zustand verantwortlich sind, werden diskutiert. Die Unterschiede der Polarisierbarkeiten des freien und des kristallinen Zustands werden mit dem klassischen Modell von Havinga und dem quantenmechanischen Modell von Yamashita und Kurosawa untersucht.

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Electrostatic Polarizability and Shielding Factors for Ions of Neon Configuration

Cited by 102 publications

References 9 publications

Integral limit theorems for sums of additive functions with shifted arguments

Integral limit theorems for sums of additive functions with shifted arguments

Fully relativistic coupled-cluster static dipole polarizabilities of the positively charged alkali ions from Li+ to 119+

Analysis of Electronic Polarizabilities in Ionic Crystals

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