Semi-empirical and <i>ab initio </i>studies on the structure and polarizability of <i>C₆₀, </i>C<i>₇₀ </i>and <i>C₈₄</i>

Abstract

The polarizabilities of a number of aromatic hydrocarbons and the three fullerenes (<i>C₆₀, </i>C<i>₇₀ </i>and <i>C₈₄</i>) 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 <i>α</i>_(abc)= <img src='http://www.niscair.res.in/jinfo/equation4.gif' border=0>(ų) 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.