## 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/
β¦ LIBER β¦
Calculations of the Bond Dissociation Energies for NO2Scission in Some Nitro Compounds
β Scribed by Juxiang Shao; Xinlu Cheng; Xiangdong Yang
- Publisher
- Springer
- Year
- 2005
- Tongue
- English
- Weight
- 73 KB
- Volume
- 16
- Category
- Article
- ISSN
- 1040-0400
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