Muonic isotope effects and non-adiabatic natural orbitals for the isotopically substituted hydrogen molecular ion

Abstract

The meaning of the Born–Oppenheimer approximation with respect to muonic species is discussed. The value for D₀, the dissociation energy from the lowest rovibrational level, is calculated to be 255.758 kJ mol^–1 for H⁺₂, in comparison with an observed value for D₀ of ⩽ 255.765 kJ mol^–1; for Mu⁺₂ the value for D₀ is calculated to be 229.82 kJ mol^–1. Expectation values of 〈R〉 are given for non-adiabatic wavefunctions.

Nuclear and electronic natural orbitals are illustrated for the molecules T⁺₂, H⁺₂, Mu⁺₂, MuT⁺ and MuH⁺.