Quantum Monte Carlo Calculations of Bond Dissociation Energies for Some Nitro and Amino Molecules

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 ab initio computations and experimental results. (C) 2010 Wiley Periodicals, Inc. Int J Quantum Chem 111: 4452-4456, 2011