The geometries and SαH, SαS, and SαC bond dissociation energies for hydrogen sulfide, hydrogen disulfide, methanethiol, dimethyl disulfide, and dimethyl disulfide were Ε½ . Ε½ calculated with both ab initio ROHF and MP2 , hybrid BHandH, BHandHLYP, . Ε½ . Becke3LYP and Becke3P86 , and nonlocal BLYP and
Computation of bond dissociation energies of substituted methanes with density functional theory
β Scribed by Branko S. Jursic; Jack W. Timberlake; Paul S. Engel
- Publisher
- Elsevier Science
- Year
- 1996
- Tongue
- French
- Weight
- 105 KB
- Volume
- 37
- Category
- Article
- ISSN
- 0040-4039
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A mixture of Hartree-Fock exchange and density functional theory exchange-correlation treatment has been applied to determine the geometry and bond dissociation energies (BDEs) of cationic AI+-X complexes (X = CH 3, NH 3, H20, OH, HF, HCN, HNC, CO, CN, CH20, CO 2, N 2, O z, and F2). By using the loc
## Abstract The formation and physicochemical properties of polymer electrolytes strongly depend on the lattice energy of metal salts. An indirect but efficient way to estimate the lattice energy through the relationship between the heterolytic bond dissociation and lattice energies is proposed in
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