" /> Morse potential - CISMeF





Preferred Label : Morse potential;

IUPAC definition : The empirical function relating the potential energy of a molecule to the inter-atomic distance em r /em accounting for the anharmonicity of bond stretching: \[E\left(r\right) D_{{e}}\ (1- {e} {-a\ (r- r_{{e}})}) {2}\] where De is the bond-dissociation energy, r e is the equilibrium bond length, and a is a parameter characteristic of a given molecule.;

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The empirical function relating the potential energy of a molecule to the inter-atomic distance em r /em accounting for the anharmonicity of bond stretching: \[E\left(r\right) D_{{e}}\ (1- {e} {-a\ (r- r_{{e}})}) {2}\] where De is the bond-dissociation energy, r e is the equilibrium bond length, and a is a parameter characteristic of a given molecule.

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29/07/2025


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