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Quantum Monte Carlo calculations of bond dissociation energies for some nitro and amino molecules

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Abstract

Bond dissociation energies (BDEs) for some nitro or amino contained prototypical molecules in energetic materials are computed by fixed-node diffusion quantum Monte Carlo method. The nodes are determined from a Slater determinant calculated within density functional theory at the B3LYP/6-311G** level. The possible errors, the nodal error, and the cancellation of nodal errors in calculating BDE are discussed, and the accuracy is compared with other available abinitio computations and experimental results. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2010

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