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Response to “Comment on ‘Fe2
: As simple as a Herculean
labour. Neutral (Fe2
), cationic (Fe2+
), and anionic (Fe2−
) species”’ [J. Chem. Phys. 144
, 027101 (2016)]
4.(a) E. Merzbacher, Quantum Mechanics, 3rd ed. (John Wiley & Sons, Inc., 1998);
4.(b) A. Messiah, Quantum Mechanics (North Holland, 1961).
5. We read “A widely used approximation in treating non adiabatic dynamics is to treat the adiabatic states in the absence of spin–orbit coupling (SOC) as diabatic states for the full Hamiltonian including spin–orbit coupling.4,5” In such cases the “diabatic” states that should be considered in a nonadiabatic treatment are the “adiabatic” ones in the Λ − S scheme plus the diagonal spin–orbit coupling see e.g., H. Lefebvre-Brion and R. W. Field, in The Spectra and Dynamics of Diatomic Molecules (Elsevier, 2004). So, the statement “For Fe2, the full-problem ground state has contributions from three such diabatic states, resulting in two avoided crossings, each due to two states, when spin-orbit coupling is included.” is not of any practical value for either an adiabatic or a nonadiabatic consideration.
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