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PREDICTING THE IR SPECTRA OF ATOM-MOLECULE VAN DER WAALS COMPLEXES: HELIUM-ACETYLENE.
Tom S. Slee, Robert J. Le Roy
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Abstract
The Secular Equation/Perturbation Theory (SEPT) method for calculating infrared spectra of Van der Waals $complexes^{1}$ has enabled the most accurate atom-molecule potential surfaces currently known to be determined, for the H2-rare gas $complexes^{2}$. The present paper explores application of the SEPT method to less isotropic potentials, with He-C2H2 as prototype. Kiel et al. have obtained a potential surface for $He-C_{2}H_{2}$ from scattering $experiments_{3}$. The spectral properties implied by this potential surface are calculated and compared with nascent experimental $observations_{4}$. The efficiency and range of applicability of the SEPT method are discussed in the light of these calculations.