Interaction-induced electric (hyper)polarizability in the dihydrogen-neon pair: basis set and electron correlation effects

Journal of Molecular Modeling
Anastasios HaskopoulosT Bancewicz

Abstract

We investigated the interaction (hyper)polarizability of neon-dihydrogen pairs by performing high-level ab initio calculations with atom/molecule-specific, purpose-oriented Gaussian basis sets. We obtained interaction-induced electric properties at the SCF, MP2, and CCSD levels of theory. At the CCSD level, for the T-shaped configuration, around the respective potential minimum of 6.437 a0, the interaction-induced mean first hyperpolarizability varies for 5 <  R/a0 < 10 as[Formula: see text]Again, at the CCSD level, but for the L-shaped configuration around the respective potential minimum of 6.572 a0, this property varies for 5 <  R/a0 < 10 as[Formula: see text] Graphical Abstract Interaction-induced mean dipole polarizability ([Formula: see text]) for the T-shaped configuration of H2-Ne calculated at the SCF, MP2, and CCSD levels of theory.

References

Nov 20, 2004·The Journal of Chemical Physics·George Maroulis
Apr 20, 2005·The Journal of Chemical Physics·Hua WeiWilliam J Meath
Jun 25, 2005·The Journal of Chemical Physics·W GłazJ L Godet
Aug 7, 2008·The Journal of Chemical Physics·George Maroulis
Dec 3, 2008·The Journal of Chemical Physics·Tadeusz BancewiczGeorge Maroulis
Dec 2, 2009·The Journal of Chemical Physics·J-L GodetA Haskopoulos
Jan 13, 2010·Physical Chemistry Chemical Physics : PCCP·Angelika BaranowskaAnna Kaczmarek-Kedziera
Jan 7, 2011·The Journal of Physical Chemistry. a·Martin AbelKatharine L C Hunt
Sep 22, 2012·Journal of Computational Chemistry·Angelika Baranowska-ŁączkowskaRobert Zaleśny
Apr 6, 2013·The Journal of Chemical Physics·Waldemar GłazAnastasios Haskopoulos
Oct 15, 2013·The Journal of Chemical Physics·Brandon W BakrKonrad Patkowski

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Citations

Jun 4, 2019·The Journal of Chemical Physics·Hua-Kuang LeeKatharine L C Hunt
Jul 6, 2019·The Journal of Chemical Physics·Waldemar GłazTadeusz Bancewicz

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