1983•International Journal of Quantum ChemistryRequires access
A Hermitean reformulation of the Born–Oppenheimer nonadiabatic coupling terms for diatomic molecules
Joachim Römelt
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Abstract
Abstract A reformulation of the Born–Oppenheimer nonadiabatic coupling for diatomic molecules is presented, which clearly demonstrates its hermiticity and allows a computation of the coupling elements using very accurate CI functions for the description of the electronic motion.