Computer Simulation of the Total Energy and Shielding Function of a Carbon Molecule Using the First-Order Perturbation Theory
摘要
Abstract
Using a new approach to the problem of calculating the total energy of a diatomic molecule in terms of the first-order perturbation theory, it was shown that the potential energy screening function is a solution to a diffusion-type equation in which the role of a time variable is played by the mean square of the amplitude of collective vibrations of electrons per one degree of freedom. The total energy of two carbon atoms in the ground and excited states was calculated.