Estimation of electron transfer distances from AMI calculations

Journal of Physical Chemistry A

Volumn 104, Issue 44, 2000, Pages 10023-10031

  Nelsen, Stephen F ^a,b   Newton, Marshall D ^a  

^a UNIVERSITY OF WISCONSIN MADISON   (United States)

^b BROOKHAVEN NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; BAND STRUCTURE; CHARGE TRANSFER; ELECTRIC CHARGE; GROUND STATE; OXIDATION; POSITIVE IONS; REDUCTION;

ELECTRON TRANSFER; MARCUS-HUSH THEORY;

PHYSICAL CHEMISTRY;

EID: 0034319339     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp002211w     Document Type: Article

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42. (21 ) We thank Joseph Hupp (Northwestern University) for discussing this possibility with us.
43. M. D. Newton, to be published separately.
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49. A comment is in order concerning the definition of the charge transfer direction, generally taken as that given by Ai2, as discussed in the text in connection with eq 3. When the latter is zero (as in the Civ density cases displayed in Table 7, see ref 29), a more general definition is required. We propose using in this special limiting case the direction of the derivative of Afin with respect to the reaction coordinate (generally taken as the vertical diabatic energy gap (see ref 30), a quantity which may be straightforwardly obtained from a computational model).
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