Spin Contamination in Hartree−Fock and Density Functional Theory Wavefunctions in Modeling of Adsorption on Graphite

We have examined the effect of spin contamination in single determinant wave function at the Hartree−Fock and density functional theory in studying adsorption on graphite. Particularly, we examined NO adsorption on a single-layer graphene where some carbon atoms were left unsaturated to simulate the...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2000-07, Vol.104 (26), p.6108-6110
Hauptverfasser:	Montoya, Alejandro, Truong, Thanh N, Sarofim, Adel F
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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