METHOD FOR NUMERICAL SOLUTION OF THE NORMAL COORDINATE PROBLEM.

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1965

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Ohio State University

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A convenient modification of the G J symmetrisation $method^{1}$ is described for cases with redundancies and rigid internal coordinates. It removes these coordinates without special steps and yields the redundancy conditions. Only one diagonalisation is required, and all the transformations between normal, mass weighted cartesian, and internal symmetry coordinates are readily obtained.

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$^{1}$ E. B. Wilson, J. C. Decius and P. C. Cross, Molecular Vibrations, McGraw-Hill, New York (1955), p 211.
Author Institution: Chemistry Department, Brookhaven National Laboratory

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http://hdl.handle.net/1811/14799

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Abstracts of OSU International Symposium on Molecular Spectroscopy 1960-1969