Abstract
On the basis of the virial theorem, relationships have been found between the anharmonic force constants which make it possible to decrease the number of unknowns in the equations obtained from the general quantum-mechanical theory of the vibrations and rotations of molecules. The complete set of anharmonic force constants for the H2O molecule have been used to calculate all the anharmonic constants XSS' for the D2O molecule.
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Rossikhin, V.V., Morozov, V.P. & Storchai, N.T. Application of the virial theorem to the calculation of anharmonic force constants for the water molecule. Theor Exp Chem 5, 382–388 (1972). https://doi.org/10.1007/BF00524565
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DOI: https://doi.org/10.1007/BF00524565