The evaluation of bond dissociation energies for simple sulphur containing molecules using ab initio and density functional methods
โ Scribed by N Maung
- Book ID
- 114143218
- Publisher
- Elsevier Science
- Year
- 1999
- Tongue
- English
- Weight
- 94 KB
- Volume
- 460
- Category
- Article
- ISSN
- 0166-1280
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๐ SIMILAR VOLUMES
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 geometries and SแH, SแS, and SแC 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