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Quantum Monte Carlo Calculation of Correlation Effects on Bond Orders

✍ Scribed by Carsten Müller; Heinz-Jürgen Flad; Miroslav Kohout; Joachim Reinhold

Book ID
105885933
Publisher
Springer
Year
2006
Tongue
English
Weight
222 KB
Volume
117
Category
Article
ISSN
1432-2234

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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/