What Can We Learn about Dispersion from the Conformer Surface of n‑Pentane?

In earlier work [ Gruzman D. ; Karton A. ; Martin J. M. L. J. Phys. Chem. A 2009, 113, 11974 ], we showed that conformer energies in alkanes (and other systems) are highly dispersion-driven and that uncorrected DFT functionals fail badly at reproducing them, while simple empirical dispersion correct...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2013-04, Vol.117 (14), p.3118-3132
1. Verfasser:	Martin, Jan M. L
Format:	Artikel
Sprache:	eng
Schlagworte:	Approximation Atomic and molecular physics Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) Correlation Coupled cluster theory Damping Dispersions Electronic structure of atoms, molecules and their ions: theory Empirical analysis Exact sciences and technology Excitation Functionals Gain Perturbation theory Physics
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