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Bond Dissocation and Conformational Energetics of Tetrasulfur: A Quantum Monte Carlo Study †

✍ Scribed by Harkless, John A. W.; Francisco, Joseph S.

Book ID
120601026
Publisher
American Chemical Society
Year
2008
Tongue
English
Weight
49 KB
Volume
112
Category
Article
ISSN
1089-5639

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## Abstract A quantum Monte Carlo (QMC) benchmark study of heats of formation at 298 K and bond dissociation energies (BDEs) of 22 small hydrocarbons is reported. Diffusion Monte Carlo (DMC) results, obtained using a simple product trial wavefunctions consisting of a single determinant and correlat