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Title: Semi-empirical and ab initio studies on the structure and polarizability of C60, C70 and C84
Authors: Semwal, R P
Balodi, J P
Issue Date: Jul-2001
Publisher: NISCAIR-CSIR, India
Abstract: The polarizabilities of a number of aromatic hydrocarbons and the three fullerenes (C60, C70 and C84) have been calculated using a new empirical approach based on the square of the sum of the atomic hybrid components(τ A) as given by the relation α(abc)= 3) where the summation proceeds over all atoms A= 1,2,3---, and N is the total number of electrons in the molecule. The geometries have also been optimized.
Page(s): 687-692
ISSN: 0975-0975(Online); 0376-4710(Print)
Appears in Collections:IJC-A Vol.40A(07) [July 2001]

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