Four-component and scalar relativistic Douglas-Kroll calculations for static dipole polarizabilities of the alkaline-earth-metal elements and their ions from<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msup><mml:mi>Ca</mml:mi><mml:mi>n</mml:mi></mml:msup></mml:math>to<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msup><mml:mi>Ra</mml:mi><mml:mi>n</mml:mi></mml:msup></mml:math>(<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display=

Lim, Ivan S.; Schwerdtfeger, Peter

doi:10.1103/physreva.70.062501

Cited by 83 publications

(79 citation statements)

References 62 publications

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“…Their values, calculated from the Pople-Schofield Table I also provides polarizability data from analytical HartreeFock calculations published during the last 15 years (see the footnotes, data from earlier work may be found in the review literature cited above or in the references therein). Sometimes, but not always, the specially designed basis sets used in these studies work very well and lead to results very close to the numerical ones presented here, see e.g., [22,25,33].…”

Section: Nonrelativistic Resultssupporting

confidence: 54%

Static electric dipole polarizabilities for isoelectronic sequences

Koch

Andrae

2010

Int J of Quantum Chemistry

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Static electric dipole polarizabilities α d (Z, N) from numericalnonrelativistic restricted Hartree-Fock (RHF) finite-field calculations for closed-shell atoms and isoelectronic ions with N ≤ 120 electrons are presented. For those sequences where the electronic ground state of the neutral or nearly neutral members is conserved upon increase of the nuclear charge number Z, i.e., for the nine sequences with N = 2, 4, 10, 12, 18, 28, 30, 36, or 46 electrons, systems with total charge number Q = Z − N varying in the range −1 ≤ Q ≤ 90 were considered and their polarizability data fitted to rational functions of Q, with maximum absolute value of the relative error below 3%. The results presented here provide reference data (i) for algebraic approaches relying on basis functions and (ii) for the discussion of relativistic and correlation effects on polarizabilities along isoelectronic sequences.

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Section: Nonrelativistic Resultssupporting

confidence: 54%

Static electric dipole polarizabilities for isoelectronic sequences

Koch

Andrae

2010

Int J of Quantum Chemistry

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“…As with group 1, the largest deviations from experiment occur for the 7s element (Ra), but it should be noted that the present aug-cc-pwCV5Z-PP results for that element are in good agreement with the four-component relativistic Dirac-Coulomb CCSD(T) results of Lim and Schwerdtfeger. 50 To demonstrate the performance of the new all-electron relativistic basis sets, first ionization potentials are presented at the CCSD(T) level in Table IV. Based upon the analysis of the results for PP-based sets, only results using the aug-ccpwCVnZ-DK basis sets (aug-pwCVnZ-DK3 for Cs-Ra) are included.…”

Section: A Atomic Benchmark Calculationsmentioning

confidence: 99%

Gaussian basis sets for use in correlated molecular calculations. XI. Pseudopotential-based and all-electron relativistic basis sets for alkali metal (K–Fr) and alkaline earth (Ca–Ra) elements

Hill

Peterson

2017

The Journal of Chemical Physics

186

144

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The aug-cc-pVnZ-F12 basis set family: Correlation consistent basis sets for explicitly correlated benchmark calculations on anions and noncovalent complexes The Journal of Chemical Physics 147, 134106 (2017) (2006)], while the all-electron sets utilized second-order DKH Hamiltonians for 4s and 5s elements and third-order DKH for 6s and 7s. The accuracy of the basis sets is assessed through benchmark calculations at the coupled-cluster level of theory for both atomic and molecular properties. Not surprisingly, it is found that outer-core correlation is vital for accurate calculation of the thermodynamic and spectroscopic properties of diatomic molecules containing these elements.

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“…Recently, the FF method has been implemented in the relativistic configuration interaction (CI) and the coupled cluster (CC) methods based on the fourcomponent Dirac-Hatree-Fock (DHF) calculation [7,8,11,17]. The fully relativistic calculation allows us resolving electron states by total angular moment J, thus J-dependent properties can be obtained directly.…”

Section: Introductionmentioning

confidence: 99%

Finite-field calculation of the polarizabilities and hyperpolarizabilities of Al+

Suo

Fan

2013

Phys. Rev. A

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In this study, accurate static dipole polarizability and hyperpolarizability are calculated for Al + ground state 3s 2 1 S 0 and excited state 3s3p 3 P J with J = 0, 1, 2. The finite-field computations use energies obtained with the relativistic configuration interaction approach and the relativistic coupled-cluster approach. Excellent agreement with previously recommended values is found for the dipole polarizability of Al + ground state 3s 2 1 S 0 and excited state 3s3p 3 P 0 as well as the hyperpolarizability of the ground state 3s 2 1 S 0 . The recommended values of the dipole polarizability of the Al + 3s3p 3 P 1 and 3 P 2 and the hyperpolarizability of Al + 3s3p 3 P 0 , 3 P 1 , and 3 P 2 are also given. The impacts of the relativity and spin-orbit coupling are elucidated by analyzing the angular momentum dependence of the dipole polarizability and the hyperpolarizability and comparing the fully and scalar relativistic calculated data. It is shown that the impact of the relativity and spin-orbit coupling are small for the dipole polarizability but become significant for the hyperpolarizability. Finally, the black-body radiation shifts contributed by the dipole polarizability and hyperpolarizability respectively are evaluated for transitions of Al + 3s 2 1 S 0 to 3s3p 3 P J with J = 0, 1, 2.

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Four-component and scalar relativistic Douglas-Kroll calculations for static dipole polarizabilities of the alkaline-earth-metal elements and their ions fromCantoRan(

Cited by 83 publications

References 62 publications

Static electric dipole polarizabilities for isoelectronic sequences

Static electric dipole polarizabilities for isoelectronic sequences

Gaussian basis sets for use in correlated molecular calculations. XI. Pseudopotential-based and all-electron relativistic basis sets for alkali metal (K–Fr) and alkaline earth (Ca–Ra) elements

Finite-field calculation of the polarizabilities and hyperpolarizabilities of Al+

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