The π electronic structure of naphtalene is studied, using a semi-empirical approximation for coulombic and resonance integrals; for H and S (H, hamiltonian; S, overlap) the complete matrices are adopted, together with Kohlrausch's nuclear effective charges. A non uniform charge distribution is obtained, with charge accumulation at the tertiary carbons. Bond orders between non neighboring atoms indicate contributions to the fundamental state from other structures besides the classical ones. A comparative study of the obtained interatomic distances is carried. It is shown that [H, S]=0 is not a sufficient condition for the identity of the bond orders for the fundamental state calculated with and without overlap. © 1966 Springer-Verlag.
Documento: | Artículo |
Título: | Quelques considérations sur la structure électronique du naphtalène |
Autor: | González, H.C.; de Giambiagi, M.S.; Giambiagi, M. |
Filiación: | Dpto. de Física, Perú 222, Facultad de C. Exactas, Universidad de Buenos Aires, Argentina Dpto. de Matemáticas, Facultad de Ingeniería, Universidad de Buenos Aires, Argentina Dpto. de Fisica, Facultad de Ingeniería, Universidad de Buenos Aires, Argentina |
Año: | 1966 |
Volumen: | 6 |
Número: | 3 |
Página de inicio: | 257 |
Página de fin: | 267 |
DOI: | http://dx.doi.org/10.1007/BF02394702 |
Título revista: | Theoretica Chimica Acta |
Título revista abreviado: | Theoret. Chim. Acta |
ISSN: | 00405744 |
Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00405744_v6_n3_p257_Gonzalez |