Crucial transitions of HHeF, HArF, and HKrF.
Comparing the value of HRgF with that of subunits and Rg (, Ar, and Kr).
The and values for HHeF, HArF, and HKrF.
Bond lengths (in Å) for HRgF (, Ar, and Kr).
Wiberg bond index (WBI) and NBO charge .
Atomic radius (in Å) (Refs. 33 and 34), H–Rg distance (in Å), electronegativity (Ref. 35), electronegative difference between H and Rg, and Wiberg bond index WBI(H–Rg).
The polarizability (in a.u.), the first hyperpolarizability (in a.u.) at the QCISD/aug-cc-pVQZ level, the geometric effect contribution of subunits (in a.u.) and the electronic effect contribution of Rg subunits (in a.u.), the ground-state dipole moment (in a.u.), the transition dipole moment (in a.u.), the difference between the ground and excited-state dipole moments (in a.u.), the transition energy (in eV) at the CIS/aug-cc-pVTZ level, the at QCISD/aug-cc-pVTZ level, at the QCISD level with aug-cc-pVQZ for H and F, using LANL2DZ basis set to consider the relativistic effects of Ar or Kr atom.
The estimated QCISD values and the CPHF values (in parentheses) of frequency dependent hyperpolarizabilities in a.u. with the aug-cc-pVQZ basis set.
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