ISSN:
0018-019X
Keywords:
Chemistry
;
Organic Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Conditions and implications for the calculation of self-consistent single determinant wave functions for Koopmans' ions are discussed and a recipe for practical computations is given. The concept of Koopmans' ions has been extended to localized ions and a definition for their reorganization energies is proposed. Calculations on formaldehyde serve as a numerical illustration.
Additional Material:
4 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/hlca.19780610234