Buckministerfullerene (C-60) encapsulated ground state atoms: semi-empirical approximate effective volume relations

An AM I investigation of the molar volumes changes with values of Z for various atoms is investigated. Essentially all values for Z are decreasing according an exponential decay function for both cases of the complex atomic molar volumes, verses the molar radii computed (this is the so-called a(0) value which is recommended radius which is 0.5 Angstrom larger than the radius corresponding to the computed volume). Our calculations suggest the following relation for the X-Z(0,0,0) (Z = nuclear charge, and (0,0,0) are the (X,Y,Z) coordinates since the atom was placed at the origin of the Fullerene molecule): a(0) = 5.5778 X 10(-3)V(c) + 4.2429. (C) 2003 Published by Elsevier B.V

Gaussian-based computations in molecular science

A review article of over 300 hundred references describing the background and recent advances in the development and application of Gaussian based methods is presented. (C) 2004 Published by Elsevier B.V