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Interaction-induced electric (hyper)polarizability in the dihydrogen-neon pair: basis set and electron correlation effects.
Journal of Molecular Modeling 2018 August 32
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.
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