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

In this work, we add different strength of external electric field (Eext) along molecule axis (Z‐axis) to investigate the electric field induced effect on HArF structure. The H‐Ar bond is the shortest at Eext = −189 × 10−4 and the Ar‐F bond show shortest value at Eext = 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 (βtot) 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.

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