Theoretical calculations of the molar volumes of atoms and molecules

Abstract

In the current investigation we report on the ab initio computation of molar volumes (using the DFT/B3LYP and Hartree–Fock(HF) methods with a 6-311+G (3df) basis set) for atoms and diatomic molecules (at the experimental geometries). Although, there has been some work done on these computations, and development, our calculations suggest for the inaccuracy of these models at the limit of small molecular mass. The results of our calculations are presented.