| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5382856 | Chemical Physics Letters | 2012 | 4 Pages |
Abstract
The definition of bond orders for singlet correlated wave functions is improved by adding a term providing the correct dissociation behaviour if the system dissociates into open-shell fragments.
Graphical abstractDownload high-res image (45KB)Download full-size imageHighlights⺠Bond order indices: improving the definition for correlated singlet wave functions. ⺠The proposed correction provides correct dissociation behaviour if the system dissociates into open-shell fragments. ⺠Reconstruction of the ROHF spin density matrix from the total density matrix. ⺠Definition of a “pseudo spin density matrix” for correlated systems, to be used in the bond order formula.
Related Topics
Physical Sciences and Engineering
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Physical and Theoretical Chemistry
Authors
I. Mayer,