| Ab initio investigation of benzene clusters: molecular tailoring approach. | |
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MedLine Citation:
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PMID: 21033789 Owner: NLM Status: In-Process |
Abstract/OtherAbstract:
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An exhaustive study on the clusters of benzene (Bz)(n), n = 2-8, at MP2/6-31++G(∗∗) level of theory is reported. The relative strengths of CH-π and π-π interactions in these aggregates are examined, which eventually govern the pattern of cluster formation. A linear scaling method, viz., molecular tailoring approach (MTA), is efficiently employed for studying the energetics and growth patterns of benzene clusters consisting up to eight benzene (Bz) units. Accuracy of MTA-based calculations is appraised by performing the corresponding standard calculations wherever possible, i.e., up to tetramers. For benzene tetramers, the error introduced in energy is of the order of 0.1 mH (∼0.06 kcal/mol). Although for higher clusters the error may build up, further corrections based on many-body interaction energy analysis substantially reduce the error in the MTA-estimate. This is demonstrated for a prototypical case of benzene hexamer. A systematic way of building up a cluster of n monomers (n-mer) which employs molecular electrostatic potential of an (n-1)-mer is illustrated. The trends obtained using MTA method are essentially identical to those of the standard methods in terms of structure and energy. In summary, this study clearly brings out the possibility of effecting such large calculations, which are not possible conventionally, by the use of MTA without a significant loss of accuracy. |
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Authors:
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A Subha Mahadevi; Anuja P Rahalkar; Shridhar R Gadre; G Narahari Sastry |
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Publication Detail:
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Type: Journal Article |
Journal Detail:
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Title: The Journal of chemical physics Volume: 133 ISSN: 1089-7690 ISO Abbreviation: J Chem Phys Publication Date: 2010 Oct |
Date Detail:
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Created Date: 2010-11-01 Completed Date: - Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 0375360 Medline TA: J Chem Phys Country: United States |
Other Details:
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Languages: eng Pagination: 164308 Citation Subset: - |
Affiliation:
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Molecular Modeling Group, Indian Institute of Chemical Technology, Hyderabad 500 607, India. |
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From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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