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Computing Vibrational Energy Levels of CH4 With a Smolyak Collocation Method
In this paper, we demonstrate that it is possible to apply collocation to compute vibrational energy levels of a five-atom molecule using an exact kinetic energy operator (with cross terms and coordinate-dependent ...
Vibrational Spectra of Halide-Water Dimers: Insights on Ion Hydration from Full-Dimensional Quantum Calculations on Many-Body Potential Energy Surfaces
Full-dimensional vibrational spectra are calculated for both X (H2O) and X (D2O) dimers (X = F, Cl, Br, I) at the quantum-mechanical level. The calculations are carried out on two sets of recently developed potential ...
The vibration-rotation-tunneling levels of N2–H2O and N2–D2O
In this paper, we report vibration-rotation-tunneling levels of the van der Waals clusters N2–H2O and N2–D2O computed from an ab initio potential energy surface. The only dynamical approximation is that the monomers are ...