Benchmarks for the generation of interaction potentials for scattering calculations: applications to rotationally inelastic collisions of C4 (X3Σ−g) with He

Lique, François; Kłos, Jacek; Hochlaf, M.

doi:10.1039/c004945j

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Benchmarks for the generation of interaction potentials for scattering calculations: applications to rotationally inelastic collisions of C4 (X3Σ−g) with He

Published in Physical Chemistry Chemical Physics • Jan 1, 2010

Authors:

François Lique

Jacek Kłos

M. Hochlaf

Abstract

We present an application of recently developed, explicitly correlated, partially spin-restricted coupled-cluster RCCSD(T)-F12x (x = A/B) methods [G. Knizia, T. B. Adler, and H.-J. Werner, J. Chem. Phys., 2009, 130, 054104] for the generation of multi-dimensional potential energy surfaces (PESs) for...

Subject

van der Waals force

Coupled cluster

Atomic physics

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