Coupled Cluster Evaluation of the Stability of Atmospheric Acid-Base Clusters with up to 10 Molecules

The Journal of Physical Chemistry. a
Nanna MyllysHanna Vehkamäki

Abstract

We investigate the utilization of the domain local pair natural orbital coupled cluster (DLPNO-CCSD(T)) method for calculating binding energies of atmospherical molecular clusters. Applied to small complexes of atmospherical relevance we find that the DLPNO method significantly reduces the scatter in the binding energy, which is commonly present in DFT calculations. For medium sized clusters consisting of sulfuric acid and bases the DLPNO method yields a systematic underestimation of the binding energy compared to canonical coupled cluster results. The errors in the DFT binding energies appear to be more random, while the systematic nature of the DLPNO results allows the establishment of a scaling factor, to better mimic the canonical coupled cluster calculations. Based on the trends identified for the small and medium sized systems, we further extend the application of the DLPNO method to large acid - base clusters consisting of up to 10 molecules, which have previously been out of reach with accurate coupled cluster methods. Using the Atmospheric Cluster Dynamics Code (ACDC) we compare the sulfuric acid dimer formation based on the new DLPNO binding energies with previously published RI-CC2/aug-cc-pV(T+d)Z results. We also co...Continue Reading

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Citations

Mar 10, 2016·The Journal of Physical Chemistry. a·Jonas ElmHanna Vehkamäki
Apr 30, 2016·The Journal of Physical Chemistry. a·Jonas ElmHanna Vehkamaki
Jan 31, 2017·Physical Chemistry Chemical Physics : PCCP·Jonas ElmHanna Vehkamäki
Jun 1, 2017·The Journal of Physical Chemistry. a·Jonas ElmTheo Kurtén
Jun 7, 2017·The Journal of Physical Chemistry. a·Nanna MyllysJonas Elm
Jul 22, 2017·The Journal of Physical Chemistry. a·Jonas ElmHanna Vehkamäki
Nov 27, 2019·Proceedings of the National Academy of Sciences of the United States of America·Ling LiuXiao Cheng Zeng
Feb 12, 2020·Journal of Computational Chemistry·Jiu-Li ChenWeizhou Wang
Dec 13, 2016·Physical Chemistry Chemical Physics : PCCP·Jonas Elm, Kasper Kristensen
Sep 23, 2018·Scientific Reports·Tinja OleniusIlona Riipinen
Jan 9, 2021·The Journal of Chemical Physics·John J KreinbihlChristopher J Johnson
Mar 24, 2021·The Journal of Physical Chemistry. a·Rui WangTianlei Zhang
Jun 2, 2021·Physical Chemistry Chemical Physics : PCCP·Nanna MyllysJames N Smith
Jan 6, 2018·The Journal of Physical Chemistry. a·Berhane TemelsoGeorge C Shields
Apr 30, 2020·The Journal of Physical Chemistry. a·Ariel G GaleGeorge C Shields
Jan 25, 2018·The Journal of Physical Chemistry. a·Viivi HirvonenJonas Elm
Apr 3, 2019·The Journal of Physical Chemistry Letters·Lauri AhonenChristopher J Hogan
Mar 2, 2019·The Journal of Physical Chemistry. a·Nanna MyllysJames Smith
Jun 1, 2019·The Journal of Physical Chemistry. a·Sabrina CheeJames N Smith
May 10, 2018·The Journal of Physical Chemistry. a·Jens Vive KildgaardJonas Elm
Jul 6, 2019·The Journal of Physical Chemistry. a·Jakub KubečkaHanna Vehkamäki
Apr 26, 2018·The Journal of Physical Chemistry. a·Nanna MyllysTinja Olenius
Nov 12, 2019·Environmental Science & Technology·Jiewen ShenHanna Vehkamäki
Nov 27, 2020·The Journal of Physical Chemistry. a·Jia HanShilin Liu
Dec 15, 2018·The Journal of Physical Chemistry. a·Evgeni ZapadinskyHanna Vehkamäki
Aug 29, 2021·Proceedings of the National Academy of Sciences of the United States of America·Ling LiuXiuhui Zhang

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