StructuralExploration of Water, Nitrate/Water, andOxalate/Water Clusters with Basin-Hopping Method Using a CompressedSampling Technique.
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| Title: | StructuralExploration of Water, Nitrate/Water, andOxalate/Water Clusters with Basin-Hopping Method Using a CompressedSampling Technique. |
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| Authors: | Liu, Yi-Rong1, Wen, Hui1, Huang, Teng1, Lin, Xiao-Xiao1, Gai, Yan-Bo1, Hu, Chang-Jin1, Zhang, Wei-Jun1, Huang, Wei1 |
| Source: | Journal of Physical Chemistry A. Jan2014, Vol. 118 Issue 2, p508-516. 9p. |
| Subjects: | Molecular structure, Water chemistry, Water clusters, Statistical sampling, Nitrate content of water, Oxalates |
| Abstract: | Explorationof the low-lying structures of atomic or molecularclusters remains a fundamental problem in nanocluster science. Basinhopping is typically employed in conjunction with random motion, whichis a perturbation of a local minimum structure. We have combined twodifferent sampling technologies, “random sampling” and“compressed sampling”, to explore the potential energysurface of molecular clusters. We used the method to study water,nitrate/water, and oxalate/water cluster systems at the MP2/aug-cc-pVDZlevel of theory. An isomer of the NO3–(H2O)3cluster molecule with a 3D structurewas lower in energy than the planar structure, which had previouslybeen reported by experimental study as the lowest-energy structure.The lowest-energy structures of the NO3–(H2O)5and NO3–(H2O)7clusters were found to have structuressimilar to pure (H2O)8and (H2O)10clusters, which contradicts previous experimental resultby Wang et al.(J. Chem. Phys.2002, 116, 561–570). The new minimum energy structuresfor C2O42–(H2O)5and C2O42–(H2O)6are found by our calculations . [ABSTRACT FROM AUTHOR] |
| Copyright of Journal of Physical Chemistry A is the property of American Chemical Society 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 |
| FullText | Text: Availability: 0 |
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| Header | DbId: egs DbLabel: Engineering Source An: 108560658 AccessLevel: 6 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
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| Items | – Name: Title Label: Title Group: Ti Data: StructuralExploration of Water, Nitrate/Water, andOxalate/Water Clusters with Basin-Hopping Method Using a CompressedSampling Technique. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Liu%2C+Yi-Rong%22">Liu, Yi-Rong</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Wen%2C+Hui%22">Wen, Hui</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Huang%2C+Teng%22">Huang, Teng</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Lin%2C+Xiao-Xiao%22">Lin, Xiao-Xiao</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Gai%2C+Yan-Bo%22">Gai, Yan-Bo</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Hu%2C+Chang-Jin%22">Hu, Chang-Jin</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Zhang%2C+Wei-Jun%22">Zhang, Wei-Jun</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Huang%2C+Wei%22">Huang, Wei</searchLink><relatesTo>1</relatesTo> – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22Journal+of+Physical+Chemistry+A%22">Journal of Physical Chemistry A</searchLink>. Jan2014, Vol. 118 Issue 2, p508-516. 9p. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22Molecular+structure%22">Molecular structure</searchLink><br /><searchLink fieldCode="DE" term="%22Water+chemistry%22">Water chemistry</searchLink><br /><searchLink fieldCode="DE" term="%22Water+clusters%22">Water clusters</searchLink><br /><searchLink fieldCode="DE" term="%22Statistical+sampling%22">Statistical sampling</searchLink><br /><searchLink fieldCode="DE" term="%22Nitrate+content+of+water%22">Nitrate content of water</searchLink><br /><searchLink fieldCode="DE" term="%22Oxalates%22">Oxalates</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: Explorationof the low-lying structures of atomic or molecularclusters remains a fundamental problem in nanocluster science. Basinhopping is typically employed in conjunction with random motion, whichis a perturbation of a local minimum structure. We have combined twodifferent sampling technologies, “random sampling” and“compressed sampling”, to explore the potential energysurface of molecular clusters. We used the method to study water,nitrate/water, and oxalate/water cluster systems at the MP2/aug-cc-pVDZlevel of theory. An isomer of the NO3–(H2O)3cluster molecule with a 3D structurewas lower in energy than the planar structure, which had previouslybeen reported by experimental study as the lowest-energy structure.The lowest-energy structures of the NO3–(H2O)5and NO3–(H2O)7clusters were found to have structuressimilar to pure (H2O)8and (H2O)10clusters, which contradicts previous experimental resultby Wang et al.(J. Chem. Phys.2002, 116, 561–570). The new minimum energy structuresfor C2O42–(H2O)5and C2O42–(H2O)6are found by our calculations . [ABSTRACT FROM AUTHOR] – Name: AbstractSuppliedCopyright Label: Group: Ab Data: <i>Copyright of Journal of Physical Chemistry A is the property of American Chemical Society 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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| RecordInfo | BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.1021/jp4109128 Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 9 StartPage: 508 Subjects: – SubjectFull: Molecular structure Type: general – SubjectFull: Water chemistry Type: general – SubjectFull: Water clusters Type: general – SubjectFull: Statistical sampling Type: general – SubjectFull: Nitrate content of water Type: general – SubjectFull: Oxalates Type: general Titles: – TitleFull: StructuralExploration of Water, Nitrate/Water, andOxalate/Water Clusters with Basin-Hopping Method Using a CompressedSampling Technique. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Liu, Yi-Rong – PersonEntity: Name: NameFull: Wen, Hui – PersonEntity: Name: NameFull: Huang, Teng – PersonEntity: Name: NameFull: Lin, Xiao-Xiao – PersonEntity: Name: NameFull: Gai, Yan-Bo – PersonEntity: Name: NameFull: Hu, Chang-Jin – PersonEntity: Name: NameFull: Zhang, Wei-Jun – PersonEntity: Name: NameFull: Huang, Wei IsPartOfRelationships: – BibEntity: Dates: – D: 16 M: 01 Text: Jan2014 Type: published Y: 2014 Identifiers: – Type: issn-print Value: 10895639 Numbering: – Type: volume Value: 118 – Type: issue Value: 2 Titles: – TitleFull: Journal of Physical Chemistry A Type: main |
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