Vibrational Energies for Isotopically Substituted Water: Application to Laser Isotope Separation

Band origins of tritiated water, HTO, DTO, T 2 O, many of which have not been observed, are calculated with variational vibrational methods using an experimental potential function. The results are quite accurate and should aid in developing laser isotope separation procedures to remove tritium from water. The effect of dimer formation on these band origins is also investigated using the Wilson FG method with a theoretical harmonic force field and found to be important.