Abstract
A quantum mechanical theoretical study of Hg...Arn (n = 1, 2, 3) Van der Waals complexes under Hg(3P←1S) electronic excitation is presented. The potential energy surfaces are calculated assuming additivity of the atom-atom pairwise interactions. The Hg...Ar potential is obtained from inversion of electronic spectra using a previously proposed model. For Ar2 the best available empirical potential is used. In the excited electronic manifold, the non-spherical character of the Hg(3P) state is taken into account by appropriate rotations of the wavefunctions in the molecular frame. This allows the determination of electronically excited diabatic potential energy surfaces and couplings. Diagonalization of the most strongly coupled states provides adiabatic potential energy surfaces. Electronic spectral shifts are estimated by computing vertical energy differences.
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