| Molecular Structure of Thiourea. | |
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MedLine Citation:
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PMID: 22471631 Owner: NLM Status: Publisher |
Abstract/OtherAbstract:
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The molecular structure of thiourea has been investigated under the Cs, C2, and C2v symmetry constraints. At the coupled-cluster level in conjunction with a triple-zeta basis set, only the C2 conformer has been found to be a real minimum on the potential energy surface. Its equilibrium structure has then been accurately evaluated using both theoretical and experimental data. With respect to the former, high-level quantum-chemical calculations at the coupled-cluster level in conjunction with correlation-consistent basis sets ranging in size from triple- to quintuple-zeta have been carried out. Extrapolation to the complete basis-set limit as well as core-correlation effects and inclusion of full treatment of triple excitations in the cluster operator have been considered. Based on the vibrational ground-state rotational constants available for five isotopic species and the corresponding computed vibrational corrections, the semi-experimental equilibrium geometry of thiourea has also been determined for the first time. |
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Authors:
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Cristina Puzzarini |
Publication Detail:
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Type: JOURNAL ARTICLE Date: 2012-4-3 |
Journal Detail:
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Title: The journal of physical chemistry. A Volume: - ISSN: 1520-5215 ISO Abbreviation: - Publication Date: 2012 Apr |
Date Detail:
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Created Date: 2012-4-4 Completed Date: - Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 9890903 Medline TA: J Phys Chem A Country: - |
Other Details:
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Languages: ENG Pagination: - Citation Subset: - |
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From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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