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

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

$$ \left[{\overline{\beta}}_{\mathrm{int}}(R)\hbox{-} {\overline{\beta}}_{\mathrm{int}}\left({R}_{\mathrm{e}}\right)\right]/{e}^3{a_0}^3{E_{\mathrm{h}}}^{-2}=-0.91\left(R\hbox{-} {R}_{\mathrm{e}}\right)+0.50{\left(R\hbox{-} {R}_{\mathrm{e}}\right)}^2\hbox{--} 0.13{\left(R\hbox{-} {R}_{\mathrm{e}}\right)}^3+0.01{\left(R\hbox{-} {R}_{\mathrm{e}}\right)}^4. $$

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

$$ \left[{\overline{\beta}}_{\mathrm{int}}(R)\hbox{-} {\overline{\beta}}_{\mathrm{int}}\left({R}_{\mathrm{e}}\right)\right]/{e}^3{a_0}^3{E_{\mathrm{h}}}^{-2}=-1.33\left(R\hbox{-} {R}_{\mathrm{e}}\right)+0.75{\left(R\hbox{-} {R}_{\mathrm{e}}\right)}^2-0.20{\left(R\hbox{-} {R}_{\mathrm{e}}\right)}^3+0.02{\left(R\hbox{-} {R}_{\mathrm{e}}\right)}^4. $$