ISSN:
1432-2234
Schlagwort(e):
Localized MO's
;
Density Localization
Quelle:
Springer Online Journal Archives 1860-2000
Thema:
Chemie und Pharmazie
Notizen:
Abstract A NDO approximate procedure based on the indirect intrinsic ab initio localization method of von Niessen is developed. It is shown that only when the NDO approximations are introduced at the two electron level, expressions are obtained which are the charge density counterpart of those found in the approximate energy localization methods. The results of these two methods are quite similar both in the CNDO and INDO approximations. The indeterminacies observed in the CNDO localization for unsaturated systems and for molecules with two or three lone pairs on the same atom, are removed by localizing up to an INDO level. The approximate charge density localization is however computationally much easier than the approximate energy localization method and should be more appropriate in LMO studies of large organic molecules.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1007/BF00548460
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