Topological analysis and quantum mechanical structure of H 3 +

Abstract

Ab initio calculations have been performed for H₃⁺ at the Restricted–Hartree–Fock, RHF/cc-pVQZ, level of calculations. The electron density function [Rho(r)] of this simple classical ring system was analysed using AIM theory. Our results showed the nature of the bonds and the quantum mechanical structure of H₃⁺. This analysis resulted in a thoroughly different bond scheme and structure in comparison to what is deduced from the classical view and the previous AIM analysis. The Rho(r) of the H₂ molecule was also analysed by the same manner for comparison.