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We present calculations of the van der Waals (vdW) states of electronically excited benzene‐Ar in which the coupling to the vibronic angular momentum of the excited 61 state of benzene is explicitly included. It is predicted, in particular, that the vibrational angular momentum of the degenerate (E1) vdW bending fundamental leads to parallel Coriolis coupling between two substates and consequently to a perturbed rotational structure of the corresponding parallel band in the UV spectrum. A detailed analysis of these bands in the UV spectra of C6H6‐Ar and C6D6‐Ar is given and found to agree with the theory. This yields not only a set of accurate rotational and Coriolis coupling constants, but also an unambiguous assignment of all observed vdW transitions in the UV spectra of these complexes. The vibrational frequencies, the changes of rotational constants upon vdW excitation, and the intensities calculated with some of the available model potentials, and the isotopic shifts in these quantities are in good a...

the journal of chemical physics

Unambiguous assignment of the van der Waals modes of benzene–Ar by analysis of the rotationally resolved UV-spectra and comparison with multidimensional calculations