Probing electron correlation in molecules via quantum fluxes |
|
| Anatole Kenfack | |
| Freie Universität Berlin | |
| A. Kenfack1 , S. Banerjee2 , B. Paulus1 1 Physikalische und Theoretische Chemie, Institut fuer Chemie und Biochemie, Freie Universität Berlin, Takustr.3, 14195 Berlin, Germany 2 Institut fuer Chemie, Universitaet Potsdam, Karl-Liebknecht-Strasse 24-25, 14476 Potsdam-Golm, Germany We present quantum simulations of a vibrating hydrogen molecule H2 and address the issue of electron correlation. After appropriately setting the frame and the observer plane, we were able to determine precisely the number of electrons and nuclei which actually flow by evaluating electronic and nuclear fluxes. This calculation is repeated for three level of quantum chemistry for which we account for no correlation, Hartree-Fock, for the static correlation, and for the dynamic correlation. Exciting each of these systems with the same amount of energy, we show that the electron correlation can be revealed with the knowledge of quantum fluxes. This is evidenced by a clear sensitivity of these fluxes to electron correlation. In particular, we find that this correlation remarkably enhances more electronic yield than the nuclear one. It turns out that less electrons accompany the nuclei in Hartree-Fock than in the correlations cases. |