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Study of Cl−(H2O) n ( n = 1-4) using basin-hopping method coupled with density functional theory.

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Title: Study of Cl−(H2O) n ( n = 1-4) using basin-hopping method coupled with density functional theory.
Authors: Jiang, Shuai1, Liu, Yi‐Rong1, Huang, Teng1, Wen, Hui1, Xu, Kang‐Ming1, Zhao, Wei‐Xiong1, Zhang, Wei‐Jun1,2, Huang, Wei1,2
Source: Journal of Computational Chemistry. Jan2014, Vol. 35 Issue 2, p159-165. 8p.
Subjects: Density functional theory, Chlorine, Molecular structure, Thermodynamics, Chemistry experiments, Comparative studies, Solvation
Abstract: Cl−(H2O) n ( n = 1-4) clusters were investigated using a basin-hopping (BH) algorithm coupled with density functional theory (DFT). Structures, energetics, thermodynamics, vertical detachment energies, and vibrational frequencies were obtained from high-level ab initio calculations. Through comparisons with previous theoretical and experimental data, it was demonstrated that the combination of the BH method and DFT could accurately predict the global and local minima of Cl−(H2O) n ( n = 1-4). Additionally, to optimize larger Cl−(H2O) n ( n > 4) clusters, several popular density functionals as well as DF-LMP2 (Schütz et al., J. Chem. Phys. 2004, 121, 737) (second-order Møller-Plesset perturbation theory using local and density fitting approximations) were tested with appropriate basis sets through comparisons with MP2 optimized results. DF-LMP2 will be used in future studies because its overall performance in describing the relative binding energies and the geometrical parameters of Cl−(H2O) n ( n = 1-4) was outstanding in this study. © 2013 Wiley Periodicals, Inc. [ABSTRACT FROM AUTHOR]
Copyright of Journal of Computational Chemistry is the property of Wiley-Blackwell and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
Database: Engineering Source
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DbLabel: Engineering Source
An: 92764734
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  Data: Study of Cl<superscript>−</superscript>(H<subscript>2</subscript>O)<subscript> n</subscript> ( n = 1-4) using basin-hopping method coupled with density functional theory.
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  Data: <searchLink fieldCode="AR" term="%22Jiang%2C+Shuai%22">Jiang, Shuai</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Liu%2C+Yi‐Rong%22">Liu, Yi‐Rong</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Huang%2C+Teng%22">Huang, Teng</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Wen%2C+Hui%22">Wen, Hui</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Xu%2C+Kang‐Ming%22">Xu, Kang‐Ming</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Zhao%2C+Wei‐Xiong%22">Zhao, Wei‐Xiong</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Zhang%2C+Wei‐Jun%22">Zhang, Wei‐Jun</searchLink><relatesTo>1,2</relatesTo><br /><searchLink fieldCode="AR" term="%22Huang%2C+Wei%22">Huang, Wei</searchLink><relatesTo>1,2</relatesTo>
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  Data: <searchLink fieldCode="JN" term="%22Journal+of+Computational+Chemistry%22">Journal of Computational Chemistry</searchLink>. Jan2014, Vol. 35 Issue 2, p159-165. 8p.
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  Data: <searchLink fieldCode="DE" term="%22Density+functional+theory%22">Density functional theory</searchLink><br /><searchLink fieldCode="DE" term="%22Chlorine%22">Chlorine</searchLink><br /><searchLink fieldCode="DE" term="%22Molecular+structure%22">Molecular structure</searchLink><br /><searchLink fieldCode="DE" term="%22Thermodynamics%22">Thermodynamics</searchLink><br /><searchLink fieldCode="DE" term="%22Chemistry+experiments%22">Chemistry experiments</searchLink><br /><searchLink fieldCode="DE" term="%22Comparative+studies%22">Comparative studies</searchLink><br /><searchLink fieldCode="DE" term="%22Solvation%22">Solvation</searchLink>
– Name: Abstract
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  Data: Cl−(H2O) n ( n = 1-4) clusters were investigated using a basin-hopping (BH) algorithm coupled with density functional theory (DFT). Structures, energetics, thermodynamics, vertical detachment energies, and vibrational frequencies were obtained from high-level ab initio calculations. Through comparisons with previous theoretical and experimental data, it was demonstrated that the combination of the BH method and DFT could accurately predict the global and local minima of Cl−(H2O) n ( n = 1-4). Additionally, to optimize larger Cl−(H2O) n ( n > 4) clusters, several popular density functionals as well as DF-LMP2 (Schütz et al., J. Chem. Phys. 2004, 121, 737) (second-order Møller-Plesset perturbation theory using local and density fitting approximations) were tested with appropriate basis sets through comparisons with MP2 optimized results. DF-LMP2 will be used in future studies because its overall performance in describing the relative binding energies and the geometrical parameters of Cl−(H2O) n ( n = 1-4) was outstanding in this study. © 2013 Wiley Periodicals, Inc. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Journal of Computational Chemistry is the property of Wiley-Blackwell and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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        Value: 10.1002/jcc.23477
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      – Code: eng
        Text: English
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        PageCount: 8
        StartPage: 159
    Subjects:
      – SubjectFull: Density functional theory
        Type: general
      – SubjectFull: Chlorine
        Type: general
      – SubjectFull: Molecular structure
        Type: general
      – SubjectFull: Thermodynamics
        Type: general
      – SubjectFull: Chemistry experiments
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      – SubjectFull: Comparative studies
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      – SubjectFull: Solvation
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      – TitleFull: Study of Cl−(H2O) n ( n = 1-4) using basin-hopping method coupled with density functional theory.
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            NameFull: Jiang, Shuai
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            NameFull: Liu, Yi‐Rong
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            NameFull: Wen, Hui
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              M: 01
              Text: Jan2014
              Type: published
              Y: 2014
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