ANALYSIS OF THE VIBRATIONAL BANDS OF ELECTRONICALLY EXCITED ArHO AND ArDO
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Date
1989
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Ohio State University
Abstract
Electronic spectra for $ArHO^{1,2}$ and $ArDO^{1}$ have been reported recently. The complex has been detected via the vibronic bands associated with the $OH(D) A^{2}\Sigma^{+} -x^{2}\Pi_{3/2}$ transition. All bands recorded to date have originated from the ground state zero point level. In the vicinity of the OH(D) A-X 1-0 and 0-0 transitions, several progressions involving excitation of the van der Waals modes were $observed.^{1,2}$ These progressions could not be simultaneously fitted to simple polynomial expansions of the vibrational quantum numbers. Consequently, the vibrational eigenvalues have been calculated directly from trial three-dimensional potential energy surfaces. This was accomplished by diagonalizing the matrix of the Hamiltonian given by Le Roy and Carley,3 set up in an optimized numerical basis set. Preliminary calculations indicate a linear Ar-HO equilibrium structure, large amplitude bending, and extensive bend-stretch coupling. Details of the calculations and an approximate potential energy surface will be presented. (Joel M. Bowman and Bela Gazdy are gratefully acknowledged for the program used in this work, and for several helpful discussions.)
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$^{1}$ W. M. Fawzy and M. C. Heaven, J. Chem. Phys. 7030(1988); J. Chem. Phys. to be submitted. $^{2}$ M. T. Berry, M. R. Brustin, J. R. Adamo, and M. I. Lester, J. Phys. Chem. 92, 5551(1988). M. T. Berry, M. R. Brustin and M. I. Lester, Chem, Phys. Lett. 153, 17(1988). $^{3}$ R. J. Le Roy and J. S. Carley, Adv. Chem. Phys. 42, 353 (1979).
Author Institution: Department of Chemistry, Emory University.
Author Institution: Department of Chemistry, Emory University.