ISSN:
1432-2234
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract Application of the LCAO-MO-SCF-π method to conjugated hydrocarbons leads with the effective nuclear Slater's charges, ZeffΠ = Zeffσ = 3.25 to electronic transitions higher than experimental ones by about 50%. We show that in the case of all trans linear polyenes and fulvene, one may obtain satisfying results by the same method, without any reference to experience, by taking ZeffΠ = 3.0 Zeffσ = 3.55. There the effective nuclear charges are near of these of the valence state of carbon V 41s2t1t2t32ptz:ZeffΠ = 2.971 Zeffσ = 3.382 [10].
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00530217
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