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  The vibrational frequencies of difluoroethyne

Breidung, J., Schneider, W., Thiel, W., & Lee, T. J. (1992). The vibrational frequencies of difluoroethyne. The Journal of Chemical Physics, 97(5), 3498-3499. doi:10.1063/1.462984.

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Item Permalink: https://hdl.handle.net/11858/00-001M-0000-0028-371C-A Version Permalink: https://hdl.handle.net/11858/00-001M-0000-0028-371D-8
Genre: Journal Article

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 Creators:
Breidung, Jürgen1, Author           
Schneider, Winfried1, Author
Thiel, Walter1, Author           
Lee, Timothy J.2, Author
Affiliations:
1Theoretische Chemie, Universität Wuppertal, D-5600 Wuppertal 1, Germany, ou_persistent22              
2National Aeronautics and Space Administration, Ames Research Center, Moffett Field, California 94035, ou_persistent22              

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 Abstract: Ab initio coupled‐cluster calculations with single and double excitations (CCSD) and with a perturbational treatment of connected triple excitations [CCSD(T)] are reported for difluoroethyne using large basis sets. The results for the trans‐bending mode ν4 are extremely sensitive to electron correlation and basis set effects. The best theoretical and experimental estimates for the fundamental vibrational frequencies are in excellent agreement.

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Language(s): eng - English
 Dates: 1992-02-211992-05-261992-09-01
 Publication Status: Issued
 Pages: 2
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1063/1.462984
 Degree: -

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Title: The Journal of Chemical Physics
  Other : J. Chem. Phys.
Source Genre: Journal
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Publ. Info: Woodbury, N.Y. : American Institute of Physics
Pages: - Volume / Issue: 97 (5) Sequence Number: - Start / End Page: 3498 - 3499 Identifier: ISSN: 0021-9606
CoNE: https://pure.mpg.de/cone/journals/resource/954922836226