Comment on 'Characterizing unpaired electrons from one-particle density matrix' [M. Head-Gordon, Chem. Phys. Lett. 372 (2003) 508-511]
A recent theoretical study published in this journal has proposed a new definition of the unpaired electron density in molecular systems. This comment attempts to clarify the difference between the concept reported there and that of 'effectively' unpaired electron density. © 2003 Elsevier...
Guardado en:
| Autores principales: | Bochicchio, R.C., Torre, A., Lain, L., Head-Gordon, M. |
|---|---|
| Formato: | JOUR |
| Materias: | |
| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_00092614_v380_n3-4_p486_Bochicchio |
| Aporte de: |
Ejemplares similares
-
Comment on 'Characterizing unpaired electrons from one-particle density matrix' [M. Head-Gordon, Chem. Phys. Lett. 372 (2003) 508-511]
por: Bochicchio, Roberto Carlos
Publicado: (2003) -
Comment on 'Characterizing unpaired electrons from one-particle density matrix' [M. Head-Gordon, Chem. Phys. Lett. 372 (2003) 508-511]
por: Bochicchio, Roberto Carlos
Publicado: (2003) -
Bond orders and their relationships with cumulant and unpaired electron densities
por: Torre, A., et al. -
On the definition of the effectively unpaired electron density matrix: A similarity measure approach
por: Alcoba, D.R., et al. -
Chem.info
Publicado: (2006)