Density dependence of electric properties of binary mixtures of inert gases

Rizzo, Antonio; Coriani, Sonia; Marchesan, Domenico; Cacheiro, Javier López; Fernández, Berta; Hättig, Christof

doi:10.1080/00268970500282133

Cited by 14 publications

(26 citation statements)

References 35 publications

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“…The absence of contributions from the interaction induced dipole moment in the last expression results from its averaging to zero for electromagnetic fields in the optical range [31,42]. The DS(À4) ave (R, ) interaction induced dispersion coefficients are, together with the static induced electric dipole polarizability D ave (R, ), important also for the calculation of the second Kerr virial coefficient [43,44] and of the collisional induced scattering of light (CILS) [45,46].…”

Section: Theorymentioning

confidence: 98%

“…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…”

Section: Theorymentioning

confidence: 99%

“…The latter requires the determination of the full manifold of ro-vibrational (both bound and continuum) states supported by the potential energy surface, and of their transition matrix elements. 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] …”

Section: Theorymentioning

confidence: 99%

“…With our definition of the axes, z 0 is perpendicular to x 0 and lies in the XZ plane. Within the same semiclassical approach the second refractivity virial coefficient is defined as [31,41] …”

Section: Theorymentioning

confidence: 99%

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

et al. 2012

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Using the coupled cluster singles and doubles method together with the recently developed LPol-n (n ¼ ds, dl, fs, fl), the aug-pc-2, the SVPD, the TZVPD and Dunning's x-aug-cc-pVXZ basis sets, we calculate the interaction induced electric dipole moment and polarizability of the CO-Ne van der Waals complex. We consider the effect of extending the bases with different sets of mid-bond functions, and after a systematic basis set study carried out at a representative set of intermolecular geometries, we select the aug-cc-pVTZ, the aug-pc-2, the LPol-fs and the TZVPD bases with a set of 3s3p2d1f1g mid-bond functions placed in the middle of the van der Waals bond for the evaluation of the whole interaction induced property surfaces. After having determined the optimal parameters of appropriate analytical functions fitting the interaction induced properties, the resulting surfaces are used in semiclassical calculations of the dielectric and refractivity second virial coefficients of the system. All through this study the results obtained with Dunning's basis set hierarchy and reported in Phys. Chem. Chem. Phys., 11, 9871 (2009) are taken as reference.Keywords: CO-Ne van der Waals complex; basis sets for interaction induced properties; electric dipole moment and polarizability; second virial dielectric and refractivity coefficients

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Section: Theorymentioning

confidence: 98%

“…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…”

Section: Theorymentioning

confidence: 99%

Section: Theorymentioning

confidence: 99%

Section: Theorymentioning

confidence: 99%

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

et al. 2012

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“…Interaction-induced properties, 3 whose evaluation poses serious challenges, with high demands on the basis set and on the electron correlation treatment, have been the center of attention in the last few years. 6,7 In those studies both the internuclear potentials and the interaction-induced properties were obtained using size-extensive coupled-cluster methods-mainly coupled cluster singles and doubles 8 ͑CCSD͒ and CCSD with perturbative treatment of the triples 9 ͓CCSD͑T͔͒-and correlationconsistent basis sets extended with midbond functions. We employed state-of-the-art wave function and molecular property models, aiming at benchmark-quality data which could be of interest also in the process of refinement of thermophysical standards.…”

Section: Introductionmentioning

confidence: 99%

Ab initio study of interaction-induced NMR shielding constants in mixed rare gas dimers

Antušek

Jaszuński

Rizzo

2007

The Journal of Chemical Physics

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The interaction-induced contribution to the NMR shielding constants in homonuclear A2 and heteronuclear AB (A,B=He,Ne,Ar) dimers is obtained ab initio by employing a coupled cluster singles and doubles with perturbative treatment of triples wave function model and extended correlation-consistent basis sets. The second virial coefficients entering the expansion of the property with the density are then computed in a fully quantum mechanical approach, for temperatures ranging from the limit of dissociation of the dimer to well above standard conditions. The results can be used to describe the density and temperature dependence of the shielding constants in binary mixtures of helium, neon, and argon. The predicted effects should be observable for the interaction of 21Ne with other rare gases.

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Theory of Intermolecular Forces: an Introductory Account

Moszyński

2007

Challenges and Advances in Computational Chemistry and Physics

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Density dependence of electric properties of binary mixtures of inert gases

Cited by 14 publications

References 35 publications

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

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

Ab initio study of interaction-induced NMR shielding constants in mixed rare gas dimers

Theory of Intermolecular Forces: an Introductory Account

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