Long-range interaction for dimers of atmospheric interest: dispersion, induction and electrostatic contributions for O(2)-O(2), N(2)-N(2) and O(2)-N(2)

Journal of Computational Chemistry
Massimiliano BartolomeiRamón Hernández-Lamoneda

Abstract

Electric multipole moments, static dipole polarizabilities, and dynamic dipole, quadrupole, and mixed dipole-octupole polarizabilities of molecular oxygen and nitrogen in their ground electronic states have been obtained by means of high level multiconfigurational ab initio calculations. From these properties, we have obtained electrostatic, dispersion, and induction coefficients for the long-range interactions of the O(2)-O(2) , N(2)-N(2) , and O(2)-N(2) dimers. Our data is a comprehensive and consistent set that for N(2)-N(2) shows a very good agreement with previous accurate calculations, whereas for quantities involving open-shell O(2) represents a considerable improvement over previous estimations. Moreover, the long-range interaction is analyzed and compared for the different interacting partners. It is found that the C(8) dispersion interaction plays a nonnegligible role and that the induction component is only important for a detailed description of the highest order anisotropy terms in the spherical harmonics expansion of the long-range potential. It is also found that the total long-range interaction is quite similar in O(2)-O(2) and O(2)-N(2) , and that differences with N(2)-N(2) are mainly because of the important r...Continue Reading

References

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Citations

Feb 12, 2014·The Journal of Chemical Physics·Béatrice Bussery-Honvault, Jean-Michel Hartmann
Dec 27, 2012·The Journal of Chemical Physics·Maxence LepersOlivier Dulieu
Apr 5, 2011·The Journal of Chemical Physics·Jesús Pérez-RíosMarta I Hernández
Mar 17, 2016·The Journal of Physical Chemistry. a·Ernesto GarciaAlexander K Kurnosov
May 10, 2015·The Journal of Chemical Physics·Sameh NasriMajdi Hochlaf
Jan 17, 2015·The Journal of Chemical Physics·Jianmin TaoJohn P Perdew
Apr 14, 2017·Physical Chemistry Chemical Physics : PCCP·Ernesto GarciaCarles Martí
May 24, 2012·Journal of Computational Chemistry·Massimiliano BartolomeiAndrea Lombardi
May 18, 2020·The Journal of Chemical Physics·Javier GarciaKrzysztof Szalewicz
Jul 19, 2013·Physical Chemistry Chemical Physics : PCCP·James N BullClaire Vallance
Jul 16, 2020·The Journal of Physical Chemistry. a·E GarciaA Laganà
Jul 9, 2011·The Journal of Physical Chemistry. B·Kuang YuJ R Schmidt
Sep 7, 2019·The Journal of Physical Chemistry. a·Massimiliano BartolomeiFernando Pirani

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