Bonding charge distribution analysis of molecule by computation of interatomic charge penetration

TL;DR

This paper introduces an analytical method to compute charge penetration between atoms in a molecule, enabling detailed analysis of bonding charge distribution using atomic orbital functions, and compares well with density functional results.

Contribution

It proposes a new analytical approach for calculating charge penetration based on Slater orbitals, providing a simple and direct way to analyze molecular bonding charge distribution.

Findings

Charge penetration matrix computed for ethylene and MgO.

Method converges self-consistently with orbital exponents.

Results agree with density functional theory calculations.

Abstract

Charge transfer among individual atoms in a molecule is the key concept in the modern electronic theory of chemical bonding. In this work, we defined an atomic region between two atoms by Slater orbital exponents of valence electrons and suggested a method for analytical calculation of charge penetration between all atoms in a molecule. Computation of charge penetration amount is self-consistently performed until each orbital exponent converges to its certain values respectively. Charge penetration matrix was calculated for ethylene and MgO, and bonding charge and its distribution were analyzed by using the charge penetration matrix and the orbital exponents under the bonding state. These results were compared with those by density function method and showed that this method is a simple and direct method to obtain bonding charge distribution of molecule from atomic orbital functions.