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

Breidung, J., & Thiel, W. (1997). Equilibrium Structure and Spectroscopic Constants of Dichloroethyne: An ab Initio Study. Journal of Molecular Spectroscopy, 185(1), 115-122. doi:10.1006/jmsp.1997.7373.

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Item Permalink: https://hdl.handle.net/11858/00-001M-0000-0024-658B-7 Version Permalink: https://hdl.handle.net/11858/00-001M-0000-0024-658C-5
Genre: Journal Article

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

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 Abstract: High-level ab initio calculations with large basis sets are reported for dichloroethyne, ClCCCl. Based on CCSD(T)/cc-pVQZ results, an empirically corrected theoretical equilibrium geometry is derived: re(CC) = 1.2025(6) Å and re(CCl) = 1.635(5) Å. Correlated harmonic (CCSD(T)/cc-pVQZ) and anharmonic (MP2/TZ2Pf) force fields provide theoretical predictions for the fundamental vibrational wavenumbers and many other spectroscopic constants for the four most important isotopomers of dichloroethyne.

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Language(s): eng - English
 Dates: 1997-06-131997-03-281997-09
 Publication Status: Issued
 Pages: 8
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1006/jmsp.1997.7373
 Degree: -

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Title: Journal of Molecular Spectroscopy
  Other : J. Mol. Spectrosc.
  Abbreviation : JMS
Source Genre: Journal
 Creator(s):
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Publ. Info: Elsevier B. V.
Pages: 8 Volume / Issue: 185 (1) Sequence Number: - Start / End Page: 115 - 122 Identifier: ISSN: 0022-2852
CoNE: https://pure.mpg.de/cone/journals/resource/954922646043