The development of wave optics for light brought many new insights into our understanding of physics, driven by fundamental experiments like the ones by Young, Fizeau, Michelson-Morley and others. Quantum mechanics, and especially the de Broglie’s postulate relating the momentum p of a particle to the wave vector k of an matter wave: k = 2 λ = p/ℏ, suggested that wave optical experiments should be also possible with massive particles (see table 1), and over the last 40 years electron and neutron interferometers have demonstrated many fundamental aspects of quantum mechanics [1].

/pdf/optics-and-interferometry-with-atoms-and-molecules-1vnuwajb51.pdf

Optics and interferometry with atoms and molecules

Atomic polarization phenomena impinge upon a number of areas and processes in physics. The dielectric constant and refractive index of any gas are examples of macroscopic properties that are largely determined by the dipole polarizability. When it comes to microscopic phenomena, the existence of alkaline-earth anions and the recently discovered ability of positrons to bind to many atoms are predominantly due to the polarization interaction. An imperfect knowledge of atomic polarizabilities is presently looming as the largest source of uncertainty in the new generation of optical frequency standards. Accurate polarizabilities for the group I and II atoms and ions of the periodic table have recently become available by a variety of techniques. These include refined many-body perturbation theory and coupled-cluster calculations sometimes combined with precise experimental data for selected transitions, microwave spectroscopy of Rydberg atoms and ions, refractive index measurements in microwave cavities, ab initio calculations of atomic structures using explicitly correlated wavefunctions, interferometry with atom beams and velocity changes of laser cooled atoms induced by an electric field. This review examines existing theoretical methods of determining atomic and ionic polarizabilities, and discusses their relevance to various applications with particular emphasis on cold-atom physics and the metrology of atomic frequency standards.

https://iopscience.iop.org/article/10.1088/0953-4075/43/20/202001/pdf

Theory and applications of atomic and ionic polarizabilities

The energy of interaction between molecules is commonly expressed in terms of four key components: electrostatic, polarization, dispersion, and exchange-repulsion. Using monomer wave functions to obtain accurate estimates of electrostatic, polarization, and repulsion energies along with Grimme’s dispersion corrections, a series of energy models are derived by fitting to dispersion-corrected DFT energies for a large number of molecular pairs extracted from organic and inorganic molecular crystals. The best performing model reproduces B3LYP-D2/6-31G(d,p) counterpoise-corrected energies with a mean absolute deviation (MAD) of just over 1 kJ mol–1 but in considerably less computation time. It also performs surprisingly well against benchmark CCSD(T)/CBS energies, with a MAD of 2.5 kJ mol–1 for a combined data set including Hobza’s X40, S22, A24, and S66 dimers. Two of these energy models, the most accurate and the fastest, are expected to find widespread application in investigations of molecular crystals.

/pdf/accurate-and-efficient-model-energies-for-exploring-565uy6io01.pdf

Accurate and Efficient Model Energies for Exploring Intermolecular Interactions in Molecular Crystals.

A 2018 update of the most accurate calculated and experimental static dipole polarizabilities of the neutral atoms in the Periodic Table from nuclear charge Z = 1 to 120 is given. Periodic ...

https://www.tandfonline.com/doi/pdf/10.1080/00268976.2018.1535143

2018 Table of static dipole polarizabilities of the neutral elements in the periodic table

Using four different benchmark sets of molecular crystals, we establish the level of confidence for lattice energies estimated using CE-B3LYP model energies and experimental crystal structures [ IUCrJ 2017 , 4 , 575 - 587 101107/S205225251700848X ] We conclude that they compare very well with available benchmark estimates derived from sublimation enthalpies, and in many cases they are comparable with, and sometimes better than, more computationally demanding approaches, such as those based on periodic DFT plus dispersion methodologies The performance over the complete set of 110 crystals indicates a mean absolute deviation from benchmark energies of only 66 kJ mol-1 Applications to polymorphic crystals and larger molecules are also presented and critically discussed The results highlight the importance of recognizing the consequences of different sets of crystal/molecule geometries when different methodologies are compared, as well as the need for more extensive benchmark sets of crystal structures and associated lattice energies

/pdf/accurate-lattice-energies-for-molecular-crystals-from-3mmkhmejwo.pdf

Accurate Lattice Energies for Molecular Crystals from Experimental Crystal Structures

Accurate static dipole polarizabilities and hyperpolarizabilities are calculated for the ground states of the Al, Si, P, S, Cl, and Ar atoms. The finite-field computations use energies obtained with various ab initio methods including Moller-Plesset perturbation theory and the coupled cluster approach. Excellent agreement with experiment is found for argon. The experimental alpha for Al is likely to be in error. Only limited comparisons are possible for the other atoms because hyperpolarizabilities have not been reported previously for most of these atoms. Our recommended values of the mean dipole polarizability (in the order Al-Ar) are alpha/e(2)a(0) (2)E(h) (-1)=57.74, 37.17, 24.93, 19.37, 14.57, and 11.085 with an error estimate of +/-0.5%. The recommended values of the mean second dipole hyperpolarizability (in the order Al-Ar) are gamma/e(4)a(0) (4)E(h) (-3)=2.02 x 10(5), 4.31 x 10(4), 1.14 x 10(4), 6.51 x 10(3), 2.73 x 10(3), and 1.18 x 10(3) with an error estimate of +/-2%. Our recommended polarizability anisotropy values are Deltaalpha/e(2)a(0) (2)E(h) (-1)=-25.60, 8.41, -3.63, and 1.71 for Al, Si, S, and Cl respectively, with an error estimate of +/-1%. The recommended hyperpolarizability anisotropies are Deltagamma/e(4)a(0) (4)E(h) (-3)=-3.88 x 10(5), 4.16 x 10(4), -7.00 x 10(3), and 1.65 x 10(3) for Al, Si, S, and Cl, respectively, with an error estimate of +/-4%.

Polarizabilities and hyperpolarizabilities for the atoms Al, Si, P, S, Cl, and Ar: Coupled cluster calculations.

The polarizability of sodium: theory and experiment reconciled

Static dipole polarizabilities are calculated for the ground states of the alkali anions from Li- to Fr-. The polarizabilities include scalar relativistic effects at the second-order Douglas-Kroll level and were computed using the finite-field, coupled-cluster CCSD(T) method with large, carefully optimized basis sets. The relativistic polarizabilities increase with Z, reach a maximum at Cs-, and then decrease again unlike their nonrelativistic counterparts which increase monotonically with Z.

Polarizabilities of the alkali anions: Li- to Fr-.

Atomic polarizabilities and hyperpolarizabilities: a critical compilation

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Polarizabilities and hyperpolarizabilities for the atoms Al, Si, P, S, Cl, and Ar: Coupled cluster calculations.

The polarizability of sodium: theory and experiment reconciled

Polarizabilities of the alkali anions: Li- to Fr-.

Atomic polarizabilities and hyperpolarizabilities: a critical compilation