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A variational calculation of the molecular vibrations of H2O for states with zero angular momentum

A variational calculation of the molecular vibrations of H2O for states with zero angular momentum,10.1063/1.455600,Chemical Physics,E. J. Shipsey,D.

A variational calculation of the molecular vibrations of H2O for states with zero angular momentum  
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A novel approach for calculating the zero angular momentum, vibrational energy levels of polyatomic molecules was implemented for H2O. The special features of this approach are that, even for arbitrarily large amplitudes of vibration, all operators in the Hamiltonian are easily evaluated analytically, there are no pathological singularities, angular momentum is rigorously decoupled, and the variables are a mixture of two curvilinear and 3N-8 Cartesian coordinates. As a demonstration of the approach, a full variational calculation was done and the results are compared with a prior result based on the Watson Hamiltonian.
Journal: Chemical Physics - CHEM PHYS , vol. 89, pp. 5486-5491, 1988
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