Computational approaches for efficiently modelling of small atmospheric clusters

被引：84

作者：

Elm, Jonas ^{[1
]}

Mikkelsen, Kurt V. ^{[1
]}

机构：

[1] Univ Copenhagen, HC Orsted Inst, Dept Chem, DK-2100 Copenhagen O, Denmark

来源：

CHEMICAL PHYSICS LETTERS | 2014年 / 615卷

关键词：

SULFURIC-ACID; NUCLEATION PRECURSORS; BINDING-ENERGIES; HYDRATION; THERMOCHEMISTRY; DIMETHYLAMINE; AMMONIA;

D O I：

10.1016/j.cplett.2014.09.060

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Utilizing a comprehensive test set of 205 clusters of atmospheric relevance, we investigate how different DFT functionals (M06-2X, PW91, omega B97X-D) and basis sets (6-311++G(3df,3pd), 6-31++G(d,p), 6-31+G(d)) affect the thermal contribution to the Gibbs free energy and single point energy. Reducing the basis set used in the geometry and frequency calculation from 6-311++G(3df,3pd) --> 6-31++G(d,p) implies a significant speed-up in computational time and only leads to small errors in the thermal contribution to the Gibbs free energy and subsequent coupled cluster single point energy calculation. (C) 2014 Elsevier B.V. All rights reserved.

引用

页码：26 / 29

页数：4

共 33 条

[1] Molecular understanding of sulphuric acid-amine particle nucleation in the atmosphere [J].

Almeida, Joao ;

Schobesberger, Siegfried ;

Kuerten, Andreas ;

Ortega, Ismael K. ;

Kupiainen-Maatta, Oona ;

Praplan, Arnaud P. ;

Adamov, Alexey ;

Amorim, Antonio ;

Bianchi, Federico ;

Breitenlechner, Martin ;

David, Andre ;

Dommen, Josef ;

Donahue, Neil M. ;

Downard, Andrew ;

Dunne, Eimear ;

Duplissy, Jonathan ;

Ehrhart, Sebastian ;

Flagan, Richard C. ;

Franchin, Alessandro ;

Guida, Roberto ;

Hakala, Jani ;

Hansel, Armin ;

Heinritzi, Martin ;

Henschel, Henning ;

Jokinen, Tuija ;

Junninen, Heikki ;

Kajos, Maija ;

Kangasluoma, Juha ;

Keskinen, Helmi ;

Kupc, Agnieszka ;

Kurten, Theo ;

Kvashin, Alexander N. ;

Laaksonen, Ari ;

Lehtipalo, Katrianne ;

Leiminger, Markus ;

Leppa, Johannes ;

Loukonen, Ville ;

Makhmutov, Vladimir ;

Mathot, Serge ;

McGrath, Matthew J. ;

Nieminen, Tuomo ;

Olenius, Tinja ;

Onnela, Antti ;

Petaja, Tuukka ;

Riccobono, Francesco ;

Riipinen, Ilona ;

Rissanen, Matti ;

Rondo, Linda ;

Ruuskanen, Taina ;

Santos, Filipe D. .

NATURE, 2013, 502 (7471) :359-+

[2] Benchmarking Ab Initio Binding Energies of Hydrogen-Bonded Molecular Clusters Based on FTIR Spectroscopy [J].

Bork, Nicolai ;

Du, Lin ;

Reiman, Heidi ;

Kurten, Theo ;

Kjaergaard, Henrik G. .

JOURNAL OF PHYSICAL CHEMISTRY A, 2014, 118 (28) :5316-5322

[3] Identification and Characterization of the HCI-DMS Gas Phase Molecular Complex via Infrared Spectroscopy and Electronic Structure Calculations [J].

Bork, Nicolai ;

Du, Lin ;

Kjaergaard, Henrik G. .

JOURNAL OF PHYSICAL CHEMISTRY A, 2014, 118 (08) :1384-1389

[4] Autoxidation of Organic Compounds in the Atmosphere [J].

Crounse, John D. ;

Nielsen, Lasse B. ;

Jorgensen, Solvejg ;

Kjaergaard, Henrik G. ;

Wennberg, Paul O. .

JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2013, 4 (20) :3513-3520

[5] A large source of low-volatility secondary organic aerosol [J].

Ehn, Mikael ;

Thornton, Joel A. ;

Kleist, Einhard ;

Sipila, Mikko ;

Junninen, Heikki ;

Pullinen, Iida ;

Springer, Monika ;

Rubach, Florian ;

Tillmann, Ralf ;

Lee, Ben ;

Lopez-Hilfiker, Felipe ;

Andres, Stefanie ;

Acir, Ismail-Hakki ;

Rissanen, Matti ;

Jokinen, Tuija ;

Schobesberger, Siegfried ;

Kangasluoma, Juha ;

Kontkanen, Jenni ;

Nieminen, Tuomo ;

Kurten, Theo ;

Nielsen, Lasse B. ;

Jorgensen, Solvejg ;

Kjaergaard, Henrik G. ;

Canagaratna, Manjula ;

Dal Maso, Miikka ;

Berndt, Torsten ;

Petaja, Tuukka ;

Wahner, Andreas ;

Kerminen, Veli-Matti ;

Kulmala, Markku ;

Worsnop, Douglas R. ;

Wildt, Juergen ;

Mentel, Thomas F. .

NATURE, 2014, 506 (7489) :476-+

[6] Molecular Interaction of Pinic Acid with Sulfuric Acid: Exploring the Thermodynamic Landscape of Cluster Growth [J].

Elm, Jonas ;

Kurten, Theo ;

Bilde, Merete ;

Mikkelsen, Kurt V. .

JOURNAL OF PHYSICAL CHEMISTRY A, 2014, 118 (36) :7892-7900

[7] Interaction of Glycine with Common Atmospheric Nucleation Precursors [J].

Elm, Jonas ;

Fard, Mehrnoush ;

Bilde, Merete ;

Mikkelsen, Kurt V. .

JOURNAL OF PHYSICAL CHEMISTRY A, 2013, 117 (48) :12990-12997

[8] Assessment of binding energies of atmospherically relevant clusters [J].

Elm, Jonas ;

Bilde, Merete ;

Mikkelsen, Kurt V. .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2013, 15 (39) :16442-16445

[9] Influence of Nucleation Precursors on the Reaction Kinetics of Methanol with the OH Radical [J].

Elm, Jonas ;

Bilde, Merete ;

Mikkelsen, Kurt V. .

JOURNAL OF PHYSICAL CHEMISTRY A, 2013, 117 (30) :6695-6701

[10] Assessment of Density Functional Theory in Predicting Structures and Free Energies of Reaction of Atmospheric Prenucleation Clusters [J].

Elm, Jonas ;

Bilde, Merete ;

Mikkelsen, Kurt V. .

JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2012, 8 (06) :2071-2077

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