(a) Energy and (b) rms gradient of energy with respect to the density [Eq. (5)], and (c) population of orbital, in atomic units, during the time-evolution of electrons in calculated with CP-DMS//TDHF/STO-3G. ,
Electron orbital populations for LiH using CP-DMS//TDHF/STO-3G: (a) laser field aligned perpendicular to the molecular axis, , , (b) laser field aligned parallel to the molecular axis, , , and (c) laser field aligned parallel to the molecular axis, , Solid line indicates field on, and dashed line indicates field off.
Electron orbital populations for butadiene using CP-DMS//TDHF with (a) STO-3G, , and (b) , ,
Excitation energies (in atomic units) of doubly excited electronic states computed with CP-DMS//TDHF/STO-3G. Relevant full CI results are shown for comparison.
Excitation energy (in atomic units) and corresponding final electron populations for transition of ethylene and butadiene.
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