Ab initio calculation of the frequency-dependent interaction induced hyperpolarizability of Ar2

Abstract

Articles you may be interested inAb initio study of interaction-induced NMR shielding constants in mixed rare gas dimers J. Chem. Phys. 126, 074303 (2007); 10.1063/1.2446955Frequency-dependent hyperpolarizabilities of the Ne, Ar, and Kr atoms using the approximate coupled cluster triples model CC3The effect of intermolecular interactions on the electric properties of helium and argon. II. The dielectric, refractivity, Kerr, and hyperpolarizability second virial coefficientsThe effect of intermolecular interactions on the electric properties of helium and argon. I. Ab initio calculation of the interaction induced polarizability and hyperpolarizability in He 2 and Ar 2 Coupled cluster calculations of the frequency-dependent second hyperpolarizabilities of Ne, Ar, N 2 , and CH 4The frequency-dependent interaction induced polarizability and second hyperpolarizability of the argon dimer are computed for a range of internuclear distances employing the coupled cluster singles and doubles response approach. The frequency dependence of the interaction-induced properties is treated through second order in the frequency arguments using expansions in Cauchy moments and hyperpolarizability dispersion coefficients. The dielectric, the refractivity, the Kerr and the hyperpolarizability second virial coefficients are computed for a range of temperatures employing a recent accurate ab initio potential for the ground state of the argon dimer. For most of the computed virial coefficients good agreement is obtained between the present ab initio results and the available experimental data.

New basis sets for the evaluation of the CO–Ne van der Waals complex interaction induced electric dipole moment and polarizability surfaces

“…Its frequency dependence can be written as a power series of !. Truncation at the second-order term yields [30,31] A. Baranowska-L À a¸czkowska et al…”

“…This is a formidable task which has been tackled to date only for two-body systems [31,[34][35][36] and will not be attempted here. B (T ) and B R (!, T ) are the secondorder expansion coefficients of the power series expansions in the density of the Clausius-Mossotti function [30,31,[37][38][39][40] …”

The effect of intermolecular interactions on the electric properties of helium and argon. I. Ab initio calculation of the interaction induced polarizability and hyperpolarizability in He2 and Ar2

“…This requires the determination of second and higher virial coefficients for the optical properties under investigation. In a previous article 7 we reported interaction in-duced polarizabilities and hyperpolarizabilities for the Ar 2 van der Waals complex for a range of internuclear distances. The frequency-dependence of the properties was accounted for through the expansion in the frequency arguments in terms of Cauchy moments and hyperpolarizability dispersion coefficients.…”

“…To reduce the computational costs of the calculations we follow the approach devised in Ref. 7 and expand ⌬␣(Ϫ;) and ⌬␥ ʈ ( 0 ; 1 , 2 , 3 ) as power series in the frequency arguments truncated to second order, i.e. after the lowest-order dispersion contribution, ⌬␣͑Ϫ; ͒ϭ⌬␣ϩ 2 ⌬S͑Ϫ4 ͒ϩO͑ 4 ͒, ͑1͒…”

Design and application of a multicoefficient correlation method for dispersion interactions

“…Extensive theoretical investigations have found that sufficiently high levels of theory, [21][22][23][24][25][26][27][28] combined with large basis sets 21,27-37 with bond functions, 21,27,38 -43 and counterpoise correction 21,27,28 are sufficient to accurately characterize the dimer interactions. At this time, such rigor is prohibitively time consuming ͑and less straightforward͒ to apply to larger vdW clusters in a practical way.…”