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

Anastasios Haskopoulos; George Maroulis; T Bancewicz

doi:10.1007/s00894-018-3801-x

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

J Mol Model. 2018 Aug 31;24(9):265. doi: 10.1007/s00894-018-3801-x.

Authors

Anastasios Haskopoulos¹, George Maroulis², T Bancewicz³

Affiliations

¹ Department of Chemistry, University of Patras, GR-26500, Patras, Greece.
² Department of Chemistry, University of Patras, GR-26500, Patras, Greece. maroulis@upatras.gr.
³ Nonlinear Optics Division, Faculty of Physics, Adam Mickiewicz University, 61-614, Poznan, Poland.

PMID: 30171367
DOI: 10.1007/s00894-018-3801-x

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.

Keywords: Dipole moment; Dipole polarizability; First dipole hyperpolarizability; Interaction-induced electric properties.