Dedicated molecular orbitals for the variational determination of the electron-transfer matrix element. Method and application to a Cu(I)-Cu(II) mixed valence compound

Journal of Physical Chemistry A

Volumn 101, Issue 9, 1997, Pages 1716-1721

  Calzado, Carmen Jiménez ^a   Sanz, Javier Fernändez ^a   Castell, Oscar ^b   Caballol, Rosa ^b  

^a UNIVERSITY OF SEVILLE   (Spain)

^b UNIVERSITAT ROVIRA I VIRGILI   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; COPPER COMPOUNDS; QUANTUM THEORY;

MOLECULAR ORBITALS; QUANTUM CHEMISTRY;

MOLECULAR STRUCTURE;

EID: 0031069336     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp962069s     Document Type: Article

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66. Notice that because of the formal character of the discusion, both in this section and in the preceding one, truncation of the ET-DMOs has been discussed in terms of their participation number ρ. However, the ρ values are largely dependent on the system, and therefore, from a practical point of view, it is preferable to use ρ just as a guide for the truncation. Our results show that a truncation of the virtual ET-DMOs of about 40-60% is quite safe.