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Physical Sciences and Mathematics Commons™

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Faculty Publications

Chemical Physics

2001

Articles 1 - 2 of 2

Full-Text Articles in Physical Sciences and Mathematics

Quasirandom Distributed Gaussian Bases For Bound Problems, Sophya V. Garashchuk, J. C. Light Jan 2001

Quasirandom Distributed Gaussian Bases For Bound Problems, Sophya V. Garashchuk, J. C. Light

Faculty Publications

We introduce quasirandom distributed Gaussian bases (QDGB) that are well suited for bound problems. The positions of the basis functions are chosen quasirandomly while their widths and density are functions of the potential. The basis function overlap and kinetic energy matrix elements are analytical. The potential energy matrix elements are accurately evaluated using few-point quadratures, since the Gaussian basis functions are localized. The resulting QDGB can be easily constructed and is shown to be accurate and efficient for eigenvalue calculation for several multidimensional model vibrational problems. As more demanding examples, we used a 2D QDGB-DVR basis to calculate the lowest …

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Semiclassical Application Of The Mo/Ller Operators In Reactive Scattering, Sophya V. Garashchuk, J. C. Light Jan 2001

Semiclassical Application Of The Mo/Ller Operators In Reactive Scattering, Sophya V. Garashchuk, J. C. Light

Faculty Publications

Mo/ller operators in the formulation of reaction probabilities in terms of wave packet correlation functions allow us to define the wave packets in the interaction region rather than in the asymptotic region of the potential surface. We combine Mo/ller operators with the semiclassical propagator of Herman and Kluk. This does not involve further approximations and can be used with any initial value representation (IVR) semiclassical propagator. Time propagation in asymptotic regions of the potential due to Mo/ller operators reduces the oscillations of the propagator integrand and improves convergence of the results with respect to the number of trajectories. The effectiveness …

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