A new accurate and full dimensional potential energy surface of H5(+) based on a triatomics-in-molecules analytic functional form

The Journal of Chemical Physics
Alfredo AguadoOctavio Roncero

Abstract

In this work a reliable full nine-dimensional potential energy surface for studying the dynamics of H(5)(+) is constructed, which is completely symmetric under any permutation of the nuclei. For this purpose, we develop a triatoms-in-molecules method as an extension of the more common diatoms-in-molecules one, which allows a very accurate description of the asymptotic regions by including correctly the charge-induced dipole and quadrupole interactions. Moreover, this treatment provides a semiquantitative description of all the topological features of the global potential compared with coupled cluster results. In particular, the hop of the proton between two H(2) fragments produces a double well in the potential. This resonant structure involving the five atoms produces a stabilization, lowering the barrier, and the triatoms-in-molecules yields to a barrier significantly higher than the ab initio results. Therefore, to improve the triatomics-in-molecules potential surface, two five-body terms are added, which are fitted to more than 110,000 coupled-cluster ab initio points. The global potential energy surface thus obtained in this work has an overall root mean square error of 0.079 kcal/mol for energies below 27 kcal/mol above t...Continue Reading

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Citations

Jun 15, 2013·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Álvaro Valdés, Rita Prosmiti
Feb 25, 2014·Physical Chemistry Chemical Physics : PCCP·Álvaro Valdés, Rita Prosmiti
Feb 12, 2014·The Journal of Chemical Physics·Csaba FábriAttila G Császár
Mar 25, 2014·The Journal of Chemical Physics·Zhou Lin, Anne B McCoy
Aug 2, 2013·The Journal of Chemical Physics·Yuliya PaukkuDonald G Truhlar
May 24, 2011·The Journal of Chemical Physics·Kyle N CrabtreeBenjamin J McCall
Sep 11, 2012·The Journal of Chemical Physics·Susana Gómez-CarrascoOctavio Roncero
Aug 17, 2010·The Journal of Chemical Physics·Patricia BarragánGerardo Delgado-Barrio
Apr 6, 2013·The Journal of Chemical Physics·Hongwei SongYunpeng Lu
Mar 20, 2012·The Journal of Chemical Physics·Álvaro ValdésGerardo Delgado-Barrio
Jun 21, 2012·The Journal of Chemical Physics·Patricia BarragánJoel M Bowman
Dec 13, 2012·The Journal of Chemical Physics·Álvaro ValdésGerardo Delgado-Barrio
Aug 6, 2015·The Journal of Physical Chemistry. a·Zhou Lin, Anne B McCoy
Jul 24, 2015·The Journal of Physical Chemistry. a·Melanie L MarlettAnne B McCoy
Oct 27, 2016·The Journal of Chemical Physics·Jonathan Tennyson
Oct 9, 2018·Physical Chemistry Chemical Physics : PCCP·Octavio RonceroAlfredo Aguado
Aug 6, 2019·Philosophical Transactions. Series A, Mathematical, Physical, and Engineering Sciences·Rita Prosmiti, Álvaro Valdés
Sep 30, 2017·Physical Chemistry Chemical Physics : PCCP·Alexandre ZanchetJosé Cernicharo
Mar 17, 2018·The Journal of Chemical Physics·F Calvo, E Yurtsever
Sep 16, 2020·Physical Chemistry Chemical Physics : PCCP·Alfredo AguadoCristina Sanz-Sanz
Apr 15, 2011·Physical Chemistry Chemical Physics : PCCP·Miguel Jiménez-RedondoIsabel Tanarro
Mar 10, 2021·The Journal of Chemical Physics·Pablo Del Mazo-SevillanoOctavio Roncero
Mar 12, 2011·The Journal of Physical Chemistry. a·Ricardo Pérez de TudelaGerardo Delgado-Barrio
Sep 24, 2019·The Journal of Physical Chemistry. a·Niyazi BulutOctavio Roncero
Oct 8, 2013·Journal of Chemical Theory and Computation·Shuai Liang, Adrian E Roitberg
May 29, 2019·Journal of Chemical Theory and Computation·Filip BrzękPiotr Szymon Żuchowski

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Methods Mentioned

BETA
electron correlation

Software Mentioned

TRIM
MOLPRO

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