Semi-empirical and ab initio studies on the structure and polarizability of C-60, C-70 and C-84

Authors
Semwal, RP Balodi, JP
Citation
Rp. Semwal et Jp. Balodi, Semi-empirical and ab initio studies on the structure and polarizability of C-60, C-70 and C-84, I J CHEM A, 40(7), 2001, pp. 687-692
Citations number
39
Categorie Soggetti
Chemistry
Journal title
INDIAN JOURNAL OF CHEMISTRY SECTION A-INORGANIC BIO-INORGANIC PHYSICAL THEORETICAL & ANALYTICAL CHEMISTRY
ISSN journal
03764710 → ACNP
Volume
40
Issue
7
Year of publication
2001
Pages
687 - 692
Database
ISI
SICI code
0376-4710(200107)40:7<687:SAAISO>2.0.ZU;2-1
Abstract
The polarizabilities of a number of aromatic hydrocarbons and the three ful lerenes (C-60, C-70 and C-84) have been calculated using a new empirical ap proach based on the square of the sum of the atomic hybrid components(tau ( A)) as given by the relationship alpha ((ahc))=4/N[Sigma (A)tau (A)](2) (An gstrom (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.