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Calculation of bond dissociation energies for oxygen containing molecules by ab initio and density functional theory methods

✍ Scribed by Branko S. Jursic; Robin M. Martin

Publisher: John Wiley and Sons
Year: 1996
Tongue: English
Weight: 475 KB
Volume: 59
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1996)59:6<495::aid-qua7>3.0.co;2-t

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✦ Synopsis

Two ab initio (ROHF and MPZ), one local (SVWN), four hybrid (BHandH, BHandHLYP, Becke3LYP, and Becke3P86), and two nonlocal (BLYP and BP86) density functional theory (DFT) methods are used for calculating the dissociation energies of molecules that contain H-0, 0-0 and 0-C bonds. The sensitivity to the basis set of the prediction of bond dissociation energies with DFT methods was tested with Becke3LYP on the H-0 dissociation energy of water. The 6-31 + G(d) methods are chosen as the smallest basis set which produces reasonable results. The calculated values for all other ab initio and DFT methods were performed with these basis sets and then compared with the experimental data. The suitability of DFT methods for computing reliable bond dissociation energies of oxygen containing molecules is discussed. Sons, Inc. 0 1996 John Wiley & tion energies, the substituent effect, and dissociation energies associated with radicals are not very close to the experimental values [2]. There are no suitable computational methodologies that can satisfactorily handle these radicals. Although ab initio methods [31 have been widely used in chemistry, recent density functional theory (DFT) methods find a broad application for studying molecules of interest [4]. We have applied DFT methods for studying the structures of small molecules that are hard to compute by ab initio methods 151. Excel-0

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