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Treating nuclei in molecules with quantum mechanical respect

par Sutcliffe, Brian T.
Référence Theoretical Chemistry accounts, 140, 3, 23
Publication Publié, 2021-03-01

Article révisé par les pairs

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Résumé :

An examination is made of how nuclear motion ought to be considered in solutions to the eigenvalue problem for the full Coulomb Hamiltonian and the role played by the usual clamped-nuclei electronic Hamiltonian in the construction of such solutions.