Scattering resonances in bimolecular collisions between NO radicals and H2 challenge the theoretical gold standard-Reference-Cited by-同舟云学术

Scattering resonances in bimolecular collisions between NO radicals and H2 challenge the theoretical gold standard

Published:2018-02-19 Issue:4 Volume:10 Page:435-440
ISSN:1755-4330
Container-title:Nature Chemistry
language:en
Short-container-title:Nature Chem

Author:

Vogels Sjoerd N.,Karman Tijs^ORCID,Kłos Jacek,Besemer Matthieu,Onvlee Jolijn,van der Avoird Ad,Groenenboom Gerrit C.^ORCID,van de Meerakker Sebastiaan Y. T.^ORCID

Publisher

Springer Science and Business Media LLC

Subject

General Chemical Engineering,General Chemistry

Link

http://www.nature.com/articles/s41557-018-0001-3.pdf

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2. Řezáč, J. & Hobza, P. Describing noncovalent interactions beyond the common approximations: how accurate is the ‘gold standard,’ CCSD(T) at the complete basis set limit? J. Chem. Theory Comput. 9, 2151–2155 (2013).

3. Tkatchenko, A. & Scheffler, M. Accurate molecular van der Waals interactions from ground-state electron density and free-atom reference data. Phys. Rev. Lett. 102, 073005 (2009).

4. Grimme, S., Antony, J., Ehrlich, S. & Krieg, H. A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H–Pu. J. Chem. Phys. 132, 154104 (2010).

5. Jankowski, P., McKellar, A. R. W. & Szalewicz, K. Theory untangles the high-resolution infrared spectrum of the ortho-H2-CO van der Waals complex. Science 336, 1147–1150 (2012).

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