Rotational spectra, structure, Kr-83 nuclear quadrupole coupling constant, and the dipole moment of the Kr-benzene dimer

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Abstract
Rotational spectra were observed for the Kr‐82, Kr‐83, Kr‐84, and Kr‐86 isotopic species of the Kr‐benzene dimer with the Mark II Balle‐Flygare Fourier transformmicrowave spectrometer. The spectra are those of a symmetric top, with the Kr on the symmetry axis of the benzene. In the most abundant Kr‐84 benzene dimer the rotational constantsB 0, D J , and D JK were found to be 795.6821(1) MHz, 1.315(1) kHz, and 7.895(4) kHz, respectively. R, the Kr to benzene center‐of‐mass distance, is 3.663 Å and the zero‐point vibrational bending of the benzene with respect to R gives an average angular displacement of 16.6°. The Kr‐83 quadrupole coupling constant was determined experimentally to be −5.201(5) MHz and the dipole moment, 0.136(2) D. A theoretical prediction of these electrically induced properties gives results for a distributed multipole model which are superior to those using central multipoles.