Abstract
We use the concept of quantum entanglement to give a physical meaning to the electron correlation energy in systems of interacting electrons. The electron correlation is not directly observable, being defined as the difference between the exact ground state energy of the many-electron Schrödinger equation and the Hartree-Fock energy. Using the configuration interaction method for the hydrogen molecule, we calculate the correlation energy and compare it with the entanglement as a function of the nucleus-nucleus separation. In the same spirit, we analyze a dimer of ethylene, which represents the simplest organic conjugate system, changing the relative orientation and distance of the molecules to obtain the configuration corresponding to maximum entanglement.
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Translated from Teoreticheskaya i Matematicheskaya Fizika, Vol. 152, No. 2, pp. 321–338, August, 2007.
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Maiolo, T.A.C., Della Sala, F., Martina, L. et al. Entanglement of electrons in interacting molecules. Theor Math Phys 152, 1146–1159 (2007). https://doi.org/10.1007/s11232-007-0098-9
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DOI: https://doi.org/10.1007/s11232-007-0098-9