Configurational Sampling of Noncovalent (Atmospheric) Molecular Clusters : Sulfuric Acid and Guanidine

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Kubecka , J , Besel , V , Kurten , T , Myllys , N & Vehkamäki , H 2019 , ' Configurational Sampling of Noncovalent (Atmospheric) Molecular Clusters : Sulfuric Acid and Guanidine ' , Journal of Physical Chemistry A , vol. 123 , no. 28 , pp. 6022-6033 . https://doi.org/10.1021/acs.jpca.9b03853

Title: Configurational Sampling of Noncovalent (Atmospheric) Molecular Clusters : Sulfuric Acid and Guanidine
Author: Kubecka, Jakub; Besel, Vitus; Kurten, Theo; Myllys, Nanna; Vehkamäki, Hanna
Contributor organization: INAR Physics
Department of Chemistry
University Management
Institute for Atmospheric and Earth System Research (INAR)
Date: 2019-07-18
Language: eng
Number of pages: 12
Belongs to series: Journal of Physical Chemistry A
ISSN: 1089-5639
DOI: https://doi.org/10.1021/acs.jpca.9b03853
URI: http://hdl.handle.net/10138/307079
Abstract: We studied the configurational sampling of noncovalently bonded molecular clusters relevant to the atmosphere. In this article, we discuss possible approaches to searching for optimal configurations and present one alternative based on systematic configurational sampling, which seems able to overcome the typical problems associated with searching for global minima on multidimensional potential energy surfaces. Since atmospheric molecular clusters are usually held together by intermolecular bonds, we also present a cost-effective strategy for treating hydrogen bonding and proton transferring by using rigid molecules and ions in different protonation states and illustrate its performance on clusters containing guanidine and sulfuric acid.
Subject: 116 Chemical sciences
114 Physical sciences
Peer reviewed: Yes
Usage restriction: openAccess
Self-archived version: acceptedVersion


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