Muonic isotope effects and non-adiabatic natural orbitals for the isotopically substituted hydrogen molecular ion
- 1 January 1985
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics
- Vol. 81 (2) , 225-234
- https://doi.org/10.1039/f29858100225
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+.Keywords
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