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  Equilibrium Structure and Spectroscopic Constants of Difluoroethyne: An ab Initio Study

Breidung, J., Hansen, T., & Thiel, W. (1996). Equilibrium Structure and Spectroscopic Constants of Difluoroethyne: An ab Initio Study. Journal of Molecular Spectroscopy, 179(1), 73-78. doi:10.1006/jmsp.1996.0185.

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Item Permalink: https://hdl.handle.net/11858/00-001M-0000-0027-F3E6-9 Version Permalink: https://hdl.handle.net/11858/00-001M-0000-0027-F3E7-7
Genre: Journal Article

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 Creators:
Breidung, Jürgen1, Author           
Hansen, Thorsten1, Author
Thiel, Walter1, Author           
Affiliations:
1Organisch-chemisches Institut, Universität Zürich, Winterthurerstrasse 190, CH-8057 Zürich, Switzerland, ou_persistent22              

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 Abstract: Highly correlated ab initio calculations with large basis sets are reported for difluoroethyne, FCCF. Based on CCSD(T)/cc-pVQZ results, a reliable theoretical equilibrium geometry is derived:re(CC) = 1.1860(6) Å and re(CF) = 1.2835(4) Å. Correlated harmonic (CCSD(T)/cc-pVQZ) and anharmonic (MP2/TZ2Pf) force fields provide improved theoretical predictions for the fundamental vibrational wavenumbers and other spectroscopic constants.

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Language(s): eng - English
 Dates: 1996-04-291996-03-061996-09
 Publication Status: Issued
 Pages: 6
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1006/jmsp.1996.0185
 Degree: -

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Title: Journal of Molecular Spectroscopy
  Other : J. Mol. Spectrosc.
  Abbreviation : JMS
Source Genre: Journal
 Creator(s):
Affiliations:
Publ. Info: Elsevier B. V.
Pages: - Volume / Issue: 179 (1) Sequence Number: - Start / End Page: 73 - 78 Identifier: ISSN: 0022-2852
CoNE: https://pure.mpg.de/cone/journals/resource/954922646043