PREDICTING THE IR SPECTRA OF ATOM-MOLECULE VAN DER WAALS COMPLEXES: HELIUM-ACETYLENE.

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1990

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Ohio State University

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The Secular Equation/Perturbation Theory (SEPT) method for calculating infrared spectra of Van der Waals complexes1 has enabled the most accurate atom-molecule potential surfaces currently known to be determined, for the H2-rare gas complexes2. 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−C2H2 from scattering experiments3. The spectral properties implied by this potential surface are calculated and compared with nascent experimental observations4. The efficiency and range of applicability of the SEPT method are discussed in the light of these calculations.

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1 J.M. Hutson and R.J. LeRoy. J. Chem. Phys.83. 1197(1985). 2 R.J. Le Roy and J. M. Hutson. J. Chem. Phys.86. 837(1987). 3.I. J. Danielson, K. M. MeLeod, M. Keil, J. Chem Phys. 87, 239(1987). 4 P. Block, R. E. Miller, unpublished work, (1990).


Author Institution: Guelph-Waterloo Centre for Graduate Work in Chemistry, University of Waterloo

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http://hdl.handle.net/1811/18046

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Abstracts of OSU International Symposium on Molecular Spectroscopy 1990-1999