Now showing items 1-6 of 6
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 ...
A Multi-Dimensional Smolyak Collocation Method in Curvilinear Coordinates for Computing Vibrational Spectra
In this paper, we improve the collocation method for computing vibrational spectra that was presented in Avila and Carrington, Jr. [J. Chem. Phys. 139, 134114 (2013)]. Using an iterative eigensolver, energy levels and ...
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 ...
The He2 - OCS complex: comparison between theory and
OCS is an ideal probe for quantum solvation effects in cold helium clusters. He2-OCS is the “second step” in going from a single OCS molecule to a large doped superfluid helium cluster. Here assignment of the spectrum ...
Using Multi-Dimensional Smolyak Interpolation to Make a Sum-of-Products-Potential
We propose a new method for obtaining potential energy surfaces in sum-of-products (SOP) form. If the number of terms is small enough, a SOP potential surface significantly reduces the cost of quantum dynamics calculations ...