Abstract

The electronic ground state of H-Ng-Ng-F (Ng = Ar, Kr, Xe) has been studied theoretically by employing the ab initio complete active space valence bond (CASVB) and multi-state complete active space perturbation theory (MS-CASPT2) methods. Both levels of theory confirm the diradicaloid character (DC) of the HNg2F ground state, increasing in the order Ar > Kr > Xe. The very significant effect of the first and, even more, the second Xe atom on the (hyper)polarizabilities has been shown and interpreted. Thus, the present results demonstrate a mechanism for producing very large (hyper)polarizabilities.

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