COMPUTATION OF CUBIC HARMONICS

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1975

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Ohio State University

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Recent interest in high resolution vibration-rotation spectra of octahedral XY6 molecules has motivated a study of techniques1 for computation of cubic harmonics, i.e., linear combinations of spherical harmonics which transform according to tetrahedral and octahedral symmetry. Choleski factorization is used explicitly to develop complete sets of orthonormal symmetry-adapted functions2 for very high values of J. Properties of dJKK(π/2) are investigated as they relate to internal consistency of this application of the Choleski technique.

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1 K. Fox and I, Ozier, J. Chem. Phys, 52, 5044 (1970). 2 A. S. Householder and K. Fox, J. Comp. Phys. 8, 292 (1971). This research was supported, in part, by the U. S. Atomic Energy Commission.""


Author Institution: Los Alamos Scientific Laboratory; Department of Physics and Astronomy, The University of Tennessee

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