Search

Your search keyword '"Toulouse, Julien"' showing total 4 results
Start Over Author "Toulouse, Julien" Journal chemical physics letters
4 results on '"Toulouse, Julien"'

4. Quantum Monte Carlo study of the cooperative binding of NO2 to fragment models of carbon nanotubes

Author

Lawson, John W., Bauschlicher, Charles W., Toulouse, Julien, Filippi, Claudia, and Umrigar, C.J.

Subjects
*QUANTUM theory, *MONTE Carlo method, *COOPERATIVE binding (Biochemistry), *CARBON nanotubes, *NITROGEN dioxide, *QUANTUM perturbations, *BINDING energy
Abstract

Abstract: Previous calculations on model systems for the cooperative binding of two NO2 molecules to carbon nanotubes using density functional theory and second order Moller–Plesset perturbation theory gave results differing by 30kcal/mol. Quantum Monte Carlo calculations are performed to study the role of electronic correlations in these systems and resolve the discrepancy between these previous calculations. Compared to QMC binding energies, MP2 and LDA are shown to overbind, while B3LYP and BPW91 underbind. PW91 gives the best agreement with QMC with a binding energy differing by only 3kcal/mol. Basis set effects are also shown to be important. [Copyright &y& Elsevier]

Published
2008
Full Text
View/download PDF

Catalog

Books, media, physical & digital resources
See catalog results