ISSN:
1432-2234
Schlagwort(e):
Graphical representation of potential hypersurfaces
;
MO and HL models
;
Radical reactions
;
Three-centre three-electron system
;
VB calculations
Quelle:
Springer Online Journal Archives 1860-2000
Thema:
Chemie und Pharmazie
Notizen:
Abstract A graphical representation of the potential energy hypersurfaces of the three-centre three-electron problem is proposed which is sufficient to fully describe the system. This method is used to visualize the hypersurfaces of the ground and the first excited doublet state of H3, obtained from VBCI calculations as well as from a judiciously parametrized HMO model and a semiempirical HL model. On the basis of these results three prototype radical reactions are discussed and the performance of the semiempirical models is assessed by comparison with theab initio results, in order to see which features of the models are essential for a correct description of radical reactions. The importance of overlap within the MO approach and of electron interaction within the semiempirical HL method is thus revealed.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1007/BF02399169
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