Is there a satisfactory description of the molecular structure of Roesky's ketone?

Karla Tersago, J. Oláh, Jan M L Martin, T. Veszprémi, Christian Van Alsenoy, Frank Blockhuys

Research output: Contribution to journalArticle

10 Citations (Scopus)

Abstract

By means of a number of computationally more advanced methods the search for an acceptable overall calculated gas-phase geometry of Roesky's ketone (5-oxo-1,3,2,4-dithiadiazole) is continued. The results of CCSD, QCISD and MP4(SDQ) calculations are compared with the results of different CASSCF and DFT calculations. The results obtained with the wave-function-based methods are better than those generated by a large number of different DFT functionals, especially for the description of the carbon-sulfur bond. However, even at the CCSD and QCISD levels of theory no convergence is achieved: upon increasing the level of theory from CCSD to CCSD(T) the quality of the description actually becomes worse.

Original languageEnglish
Pages (from-to)440-444
Number of pages5
JournalChemical Physics Letters
Volume413
Issue number4-6
DOIs
Publication statusPublished - Sep 26 2005

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Ketones
Discrete Fourier transforms
ketones
Molecular structure
molecular structure
Wave functions
Sulfur
functionals
sulfur
Carbon
Gases
wave functions
vapor phases
Geometry
carbon
geometry

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics
  • Surfaces and Interfaces
  • Condensed Matter Physics

Cite this

Is there a satisfactory description of the molecular structure of Roesky's ketone? / Tersago, Karla; Oláh, J.; Martin, Jan M L; Veszprémi, T.; Van Alsenoy, Christian; Blockhuys, Frank.

In: Chemical Physics Letters, Vol. 413, No. 4-6, 26.09.2005, p. 440-444.

Research output: Contribution to journalArticle

Tersago, Karla ; Oláh, J. ; Martin, Jan M L ; Veszprémi, T. ; Van Alsenoy, Christian ; Blockhuys, Frank. / Is there a satisfactory description of the molecular structure of Roesky's ketone?. In: Chemical Physics Letters. 2005 ; Vol. 413, No. 4-6. pp. 440-444.
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