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|Title: ||Is there a satisfactory description of the molecular structure of Roesky's ketone?|
|Authors: ||Tersago, Karla|
van Alsenoy, Christian
|Issue Date: ||2005|
|Publisher: ||ELSEVIER SCIENCE BV|
|Citation: ||Chemical physics letters, 413(4-6). p. 440-444|
|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.|
|ISI #: ||000232094200036|
|Type: ||Journal Contribution|
|Appears in Collections: ||Research publications|
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