No data available.
Please log in to see this content.
You have no subscription access to this content.
No metrics data to plot.
The attempt to load metrics for this article has failed.
The attempt to plot a graph for these metrics has failed.
The full text of this article is not currently available.
Communication: Hilbert-space partitioning of the molecular one-electron density matrix with orthogonal projectors
2.R. F. W. Bader, Atoms in Molecules: A Quantum Theory, The International Series of Mono-graphs on Chemistry Vol. 22 (Oxford University Press, Oxford, 1994).
4.P. Popelier, Atoms In Molecules: An Introduction (Prentice-Hall, Harlow, Great Britain, 2000).
18.B. P. Prascher, D. E. Woon, K. A. Peterson, T. H. Dunning, and A. K. Wilson, “Gaussian basis sets for use in correlated molecular calculations. VII. Valence, core-valence, scalar relativistic basis sets for Li, Be, Na, and Mg” (in press).
Article metrics loading...
A double-atom partitioning of the molecular one-electron density matrix is used to describe atoms and bonds. All calculations are performed in Hilbert space. The concept of atomic weight functions (familiar from Hirshfeld analysis of the electron density) is extended to atomic weight matrices. These are constructed to be orthogonal projection operators on atomic subspaces, which has significant advantages in the interpretation of the bond contributions. In close analogy to the iterative Hirshfeld procedure, self-consistency is built in at the level of atomic charges and occupancies. The method is applied to a test set of about 67 molecules, representing various types of chemical binding. A close correlation is observed between the atomic charges and the Hirshfeld-I atomic charges.
Full text loading...
Most read this month