Calculation of binary magnetic properties and potential energy curve in xenon dimer: second virial coefficient of (129)Xe nuclear shielding

The Journal of Chemical Physics
Matti HanniJuha Vaara

Abstract

Quantum chemical calculations of the nuclear shielding tensor, the nuclear quadrupole coupling tensor, and the spin-rotation tensor are reported for the Xe dimer using ab initio quantum chemical methods. The binary chemical shift delta, the anisotropy of the shielding tensor Delta sigma, the nuclear quadrupole coupling tensor component along the internuclear axis chi( parallel ), and the spin-rotation constant C( perpendicular ) are presented as a function of internuclear distance. The basis set superposition error is approximately corrected for by using the counterpoise correction (CP) method. Electron correlation effects are systematically studied via the Hartree-Fock, complete active space self-consistent field, second-order Møller-Plesset many-body perturbation, and coupled-cluster singles and doubles (CCSD) theories, the last one without and with noniterative triples, at the nonrelativistic all-electron level. We also report a high-quality theoretical interatomic potential for the Xe dimer, gained using the relativistic effective potential/core polarization potential scheme. These calculations used valence basis set of cc-pVQZ quality supplemented with a set of midbond functions. The second virial coefficient of Xe nuclear...Continue Reading

Citations

Mar 22, 2013·The Journal of Chemical Physics·Juha VaaraJukka Jokisaari
Sep 8, 2011·The Journal of Chemical Physics·Piotr GarbaczMichał Jaszuński
Mar 3, 2007·The Journal of Chemical Physics·Andrej AntusekAntonio Rizzo
Nov 2, 2016·The Journal of Physical Chemistry Letters·Feng PengMaosheng Miao
Aug 24, 2018·Physical Chemistry Chemical Physics : PCCP·Włodzimierz MakulskiKarol Jackowski
Oct 11, 2007·Physical Chemistry Chemical Physics : PCCP·Juha Vaara
Aug 15, 2008·Physical Chemistry Chemical Physics : PCCP·Cristopher CamachoHenryk A Witek
Mar 28, 2009·Physical Chemistry Chemical Physics : PCCP·Matti HanniJuha Vaara
Dec 3, 2010·Nature Chemistry·Maddury SomayazuluRussell J Hemley
Nov 5, 2019·Magnetic Resonance in Chemistry : MRC·Michał Hapka, Michał Jaszuński
Jan 17, 2015·Magnetic Resonance in Chemistry : MRC·Włodzimierz Makulski
Jun 29, 2011·Physical Chemistry Chemical Physics : PCCP·Matti HanniJuha Vaara
May 16, 2007·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·Juho LintuvuoriJuha Vaara

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