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Density functional theory and ab initio study of bond dissociation energy for peroxonitrous acid and peroxyacetyl nitrate

โœ Scribed by Branko S. Jursic


Book ID
114142846
Publisher
Elsevier Science
Year
1996
Tongue
English
Weight
435 KB
Volume
370
Category
Article
ISSN
0166-1280

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Computation of bond dissociation energy
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The geometries and SแސH, SแސS, and SแސC bond dissociation energies for hydrogen sulfide, hydrogen disulfide, methanethiol, dimethyl disulfide, and dimethyl disulfide were ลฝ . ลฝ calculated with both ab initio ROHF and MP2 , hybrid BHandH, BHandHLYP, . ลฝ . Becke3LYP and Becke3P86 , and nonlocal BLYP and

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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