		15min:

THE ANALYSIS OF THE ROVIBRATIONAL SPECTRUM OF THE HO₂ COMPLEX.

XUDONG T. WU AND EDWARD F. HAYES, Dept. of Chemistry, The Ohio State University, Columbus, OH 43210.

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\noindent An efficient algorithm has been developed that can be applied to full dimensional calculations of the rovibrational spectrum of triatom molecules. Performance tests of the algorithm on a massively parallel computer, such as the CRAY T3D, indicate that the algorithm scales almost linearly as the number of processors is increased from 4 to 256 processors. Using this parallel implementation of the algorithm on the CRAY T3D, we have calculated the rovibrational spectrum and wavefunctions of HO₂ using the DMBE IV surface of Pastrana, Quintales, Brandao and Varandas.^a The performance of the algorithm for high values of the total angular momentum, J, is very good. For example, for J = 15 the algorithm achieves over 10 GFlops performance with 256 processors. With this level of performance, it is feasible to predict the spectrum of HO₂ over a wide range of J values. The calculated spectrum will be compared with experimental results where available and with predictions made with simpler theoretical models.

\medskip \leftline\rule 6.72in .01in \beginitemize em[a.] M.~R.~Pastrana, L.~A.~M.~Quintales, J.~Brandao, and A.~J.~C.~Varandas, J.~Phys.~Chem. 94, 8073 (1990).

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