VARIATIONAL DETERMINATION OF INFRARED BAND POSITIONS FOR ISOTOPICALLY SUBSTITUTED WATER MOLECULES

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1976

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Ohio State University

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Use of the Hoy-Mills-Strey force field for water in the Simons-Parr-Finlan representation admits band positions that are in good agreement with experiment for both H2O and D2O where the vibrational Schr""odinger equation is solved variationally. The isotopic species HDO, HTO, DTO, and T2O are also investigated. Unobserved bands in these isotopic species are determined and may be of particular interest in connection with the removal of tritium from normal water.

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Author Institution: Battelle Columbus Laboratories

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http://hdl.handle.net/1811/9948

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Abstracts of OSU International Symposium on Molecular Spectroscopy 1970-1979