Spectroscopic snapshots of the proton-transfer mechanism in water

Jordan, K D; Johnson, M A; Wolke, C. T.; Asmis, K. R.; Fournier, J A; Dzugan, L. C.; Fagiani, M. R.; McCoy, A B; Odbadrakh, T. T.; Knorke, H.

doi:10.1126/science.aaf8425

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Spectroscopic snapshots of the proton-transfer mechanism in water

Author(s): C. T. Wolke , J. A. Fournier , L. C. Dzugan , M. R. Fagiani , T. T. Odbadrakh , H. Knorke , K. D. Jordan , A. B. McCoy , K. R. Asmis , M. A. Johnson

Publication date Created: December 01 2016

Publication date (Print): December 01 2016

Journal: Science

Publisher: American Association for the Advancement of Science (AAAS)

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A novel discrete variable representation for quantum mechanical reactive scattering via the S‐matrix Kohn method

Daniel Colbert, William H Miller (1992)

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Anharmonic vibrational properties by a fully automated second-order perturbative approach.

Vincenzo Barone (2005)

This paper describes the implementation of a fully automated code for the building of anharmonic force constants and their use in a second-order perturbative evaluation of vibrorotational parameters. Next, a number of test applications are discussed, which show the strengths and limits of various computational levels.