After the electronic field: Structure, bonding, and the first hyperpolarizability of HArF.

In this work, we add different strength of external electric field ( E_ext) along molecule axis (Z-axis) to investigate the electric field induced effect on HArF structure. The H-Ar bond is the shortest at E_ext = −189 × 10⁻⁴ and the Ar-F bond show shortest value at E_ext = 185 × 10⁻⁴ au. Furthermore, the wiberg bond index analyses show that with the variation of HArF structure, the covalent bond H-Ar shows downtrend (ranging from0.79 to 0.69) and ionic bond Ar-F shows uptrend (ranging from 0.04 to 0.17). Interestingly, the natural bond orbital analyses show that the charges of F atom range from −0.961 to −0.771 and the charges of H atoms range from 0.402 to 0.246. Due to weakened charge transfer, the first hyperpolarizability (β_tot) can be modulated from 4078 to 1087 au. On the other hand, make our results more useful to experimentalists, the frequency-dependent first hyperpolarizabilities were investigated by the coupled perturbed Hartree-Fork method. We hope that this work may offer a new idea for application of noble-gas hydrides. © 2013 Wiley Periodicals, Inc. [ABSTRACT FROM AUTHOR]