Quantum chemical calculations of bond dissociation energies for COOH scission and electronic structure in some acids
β Scribed by Zeng, Hui; Zhao, Jun; Xiao, Xun
- Book ID
- 121301661
- Publisher
- IOP Publishing
- Year
- 2013
- Tongue
- English
- Weight
- 190 KB
- Volume
- 22
- Category
- Article
- ISSN
- 1674-1056
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## Abstract In this theoretical work, 22 alcohols and their geometric structure properties have been investigated employing quantum chemical methods to calculate the Cο£ΏOH equilibrium bond distances and bond dissociation energies (BDEs). Since DFT methods have been researched to have low basis sets
## Abstract Bond dissociation energies (BDEs) for some nitro or amino contained prototypical molecules in energetic materials are computed by fixedβnode diffusion quantum Monte Carlo method. The nodes are determined from a Slater determinant calculated within density functional theory at the B3LYP/