Atomic Polarizabilities and Hyperpolarizabilities: A Critical Compilation

Thakkar, Ajit J.; Lupinetti, Concetta

doi:10.1142/9781860948862_0014

Cited by 20 publications

(24 citation statements)

References 78 publications

(106 reference statements)

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“…However, highly accurate data from post-Hartree-Fock calculations are available, at present, only for the first few members of some of the isoelectronic sequences considered in this work, see, e.g., the reviews [2,3] and references therein. Post-Hartree-Fock values for the polarizability of higher charged cations are still lacking.…”

Section: Discussionmentioning

confidence: 99%

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: Discussionmentioning

confidence: 99%

Static electric dipole polarizabilities for isoelectronic sequences

Koch

Andrae

2010

Int J of Quantum Chemistry

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“…Polarisabilities have been calculated for H [1,16], Li [88,89], He [90] and a host of other atoms [52].…”

Section: Previous Methods For Calculating Polarisabilitiesmentioning

confidence: 99%

“…The static polarisability α nn (ω) is known for very many atoms [52], but the frequency-dependent polarisability is less well-known. The polarisabilities have applications in atomic clock and AMO experiments which rely on measuring the frequency of a specific transition to very high precision.…”

Section: Polarisabilitymentioning

confidence: 99%

“…In comparison to the polarisability, there have been far fewer calculations of the hyperpolarisability as the contribution to the Stark shift is usually considered negligible. See Thakkar et al for a good introduction to hyperpolarisabilities [52].…”

Section: Hyperpolarisabilitymentioning

confidence: 99%

“…where often 4πε 0 is neglected since 4πε 0 = 1 in atomic units. The units of hyperpolarisability can be found using the same method, giving [52] units of energy (units of electric field) 4…”

Section: Units Of Polarisability and Hyperpolarisabilitymentioning

confidence: 99%

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A pseudostate method for computing photon-atom scattering cross-sections

Grunefeld¹

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A computational method is developed for photon-atom scattering cross-sections given by the p • A interaction, which dominates scattering at low frequencies. Our method is simple and intuitive, and has the advantage of being extremely adaptable-it can be extended to higher-order scattering processes and applied to any atom. The scattering cross-sections calculated in this thesis provide a more complete picture of the photon-atom interaction than is currently available, which is useful for high-precision atomic, molecular and optical (AMO) experiments and has applications in astrophysics and spectroscopy.

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Accurate Modelling of Group Electrostatic Potential and Distributed Polarizability in Dipeptides

et al. 2020

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Within the scope of accurate structure-property correlations in biomolecules, this work investigates how conformations and electronic configurations of biologically relevant macromolecules affect their intermolecular potentials. With the purpose of testing the suitability of a simple and universal model, the dipeptides are made from the assembly of their building blocks, namely the amino acid residuals or, more finely tuned, the individual functional groups. The model makes use of functional-group electrostatic potentials (GEP) and distributed polarizabilities (GDP), which enable an in depth analysis of the correlation between structural features and property build-up. GEPs and GDPs are calculated for various conformers and protonation states of L-alanyl-L-alanine, glycyl-L-alanine, Lalanylglycine, and glycylglycine, which are prototypic molecules to model the pertinent functional groups. The model provides GEPs that reproduce the exact potential to an average accuracy of ca. 0.05 au. The good agreement between the properties estimated with the simple model and those calculated with state-of-the-art quantum chemical methods encourages further testing of the predictive power of this model, simulating for example interaction energies and optoelectronic properties.

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Atomic Polarizabilities and Hyperpolarizabilities: A Critical Compilation

Cited by 20 publications

References 78 publications

Static electric dipole polarizabilities for isoelectronic sequences

Static electric dipole polarizabilities for isoelectronic sequences

A pseudostate method for computing photon-atom scattering cross-sections

Accurate Modelling of Group Electrostatic Potential and Distributed Polarizability in Dipeptides

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