Polarizabilities of atoms and molecules, new insights into an old subject

Hohm, Uwe

doi:10.1016/s0042-207x(00)00161-5

Cited by 33 publications

(18 citation statements)

References 147 publications

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“…It is beyond the scope of this article to discuss experimental techniques in detail or to review all computational efforts in this field, and we refer to two very useful reviews [94,95] and references therein. The experimental reference values for He, [80] Ne, [81] Ar, [82,83] Kr, [82] Xe, [84] Zn, [91] Cd, [92] and Hg [93] have been determined by measurements of the refractive index or the dielectric constant in the gas phase.…”

Section: Accuracy and Precision Of Reference Valuesmentioning

confidence: 99%

Static and Frequency‐Dependent Dipole–Dipole Polarizabilities of All Closed‐Shell Atoms up to Radium: A Four‐Component Relativistic DFT Study

et al. 2008

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We test the performance of four-component relativistic density functional theory by calculating the static and frequency-dependent electric dipole-dipole polarizabilities of all (ground-state) closed-shell atoms up to Ra. We consider 12 nonrelativistic functionals, including three asymptotically shape-corrected functionals, by using two smooth interpolation schemes introduced by the Baerends group: the gradient-regulated asymptotic connection (GRAC) procedure and the statistical averaging of (model) orbital potentials (SAOP). Basis sets of doubly augmented triple-zeta quality are used. The results are compared to experimental data or to accurate ab initio results. The reference static electric dipole polarizability of palladium has been obtained by finite-field calculations using the coupled-cluster singles, doubles, and perturbative triples method within this work. The best overall performance is obtained using hybrid functionals and their GRAC shape-corrected versions. The performance of SAOP is among the best for nonhybrid functionals for Group 18 atoms but its precision degrades when considering the full set of atoms. In general, we find that conclusions based on results obtained for the rare-gas atoms are not necessarily representative of the complete set of atoms. GRAC cannot be used with effective core potentials since the asymptotic correction is switched on in the core region.

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Section: Accuracy and Precision Of Reference Valuesmentioning

confidence: 99%

Static and Frequency‐Dependent Dipole–Dipole Polarizabilities of All Closed‐Shell Atoms up to Radium: A Four‐Component Relativistic DFT Study

et al. 2008

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“…Values of the mean dipole polarizability of HCCF, HCCCl, and HCCBr were obtained sometime ago from ␦-function potential model calculations by Lippincott et al 20 The current active interest in the theoretical prediction and the experimental determination of electric polarizabilities and hyperpolarizabilities stems from the wide range of applications of these molecular properties. 21 Fields of interest include the rigorous modeling of intermolecular interactions, [22][23][24] the analysis of observations in collision-and interaction-induced spectroscopy, [25][26][27] the simulation of fluids, 28 -31 and nonlinear optics. [32][33][34] In this work we report theoretical values for the electric multipole moments and (hyper)polarizabilities of HCCF, HCCCl, HCCBr, and HCCI.…”

Section: Introductionmentioning

confidence: 99%

Ab initio determination of the electric multipole moments and static (hyper)polarizability of HCCX, X = F, Cl, Br, and I

Maroulis

2003

J Comput Chem

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We report electric multipole moments and (hyper)polarizabilities for the haloethynes HCCX, X = F, Cl, Br, and I. The molecular properties have been obtained from finite-field self-consistent field, Møller-Plesset perturbation theory and coupled cluster calculations with large, carefully optimized basis sets of gaussian-type functions. The mean dipole (hyper)polarizability and the mean quadrupole polarizability near the Hartree-Fock limit are alpha/e(2)a(0) (2)E(h) (-1) = 23.74 (HCCF), 37.26 (HCCCl), 43.97 (HCCBr), 56.44 (HCCI), beta/e(3)a(0) (3)E(h) (-2) = -73.9 (HCCF), -67.0 (HCCCl), -39.5 (HCCBr), 42.7 (HCCI), gamma/e(4)a(0) (4)E(h) (-3) = 4,914 (HCCF), 6,554 (HCCCl), 9,328 (HCCBr), 14,949 (HCCI), and C/e(2)a(0) (4)E(h) (-1) = 160.3 (HCCF), 317.1 (HCCCl), 471.2 (HCCBr), 671.2 (HCCI). Electron correlation has a small effect on the dipole polarizability but affects strongly the hyperpolarizability. Agreement with the available experimental data is more or less fair for HCCF, HCCCl, and HCCBr but less satisfactory for HCCI.

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“…In our experiment M (ϩϱ) ranged between 100 and 2000 counts, depending on the acquisition time and the beam intensity. The lower limit of integration v(t) is defined through the following relation: (2) . Here L 1(2) is the distance from chopper 1͑2͒ to the detector (L 1 ϾL 2 ); (m,v) is the detection delay time ͑generally dependent on the cluster mass and velocity͒; and ␦ 1(2) is the misalignment offset between the opening of the window of the chopper 1͑2͒ and the pulse from its synchronization photodetector ͑the ϩ sign is for clockwise rotation, Ϫ for counterclockwise͒.…”

Section: Velocity Measurement Techniquementioning

confidence: 99%

“…For instance, polarizability measurements serve as important benchmark tests for various theoretical models of particle structure and response ͑see, e.g., the recent reviews͒. 1,2 There exist a number of direct and indirect methods of polarizability measurement. 1,3 The technique of beam deflection in an inhomogeneous electric field originated in the 1930s 4 and has become popular.…”

Section: Introductionmentioning

confidence: 99%

Velocity distribution measurement and two-wire field effects for electric deflection of a neutral supersonic cluster beam

Tikhonov

Wong

Kasperovich

et al. 2002

Review of Scientific Instruments

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Polarizabilities of atoms and molecules, new insights into an old subject

Cited by 33 publications

References 147 publications

Static and Frequency‐Dependent Dipole–Dipole Polarizabilities of All Closed‐Shell Atoms up to Radium: A Four‐Component Relativistic DFT Study

Static and Frequency‐Dependent Dipole–Dipole Polarizabilities of All Closed‐Shell Atoms up to Radium: A Four‐Component Relativistic DFT Study

Ab initio determination of the electric multipole moments and static (hyper)polarizability of HCCX, X = F, Cl, Br, and I

Velocity distribution measurement and two-wire field effects for electric deflection of a neutral supersonic cluster beam

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