Wavepacket dynamics and quantum mechanical energy densities in the quartet N+2+ O2system

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Abstract
Surface crossing of the potential energy surfaces (PESs) and the formulation of differentiable PES functions are discussed in the quartet N+ 2 + O2 system containing the T shape intermediate complex. Consideration of the ion-dipole interaction between N2 and O2 fragments due to the induced dipole moment of the neutral molecule gives a good image of the surface crossing between the quartet reactant state (N+ 2 ···O2) and the quartet product state (N2 ···O+ 2) for the charge transfer (CT) reaction in terms of the conventional harpooning mechanism. Differentiable functions of PESs are constructed for the reactant and product states that may be applied for 3-dimensional dynamics calculations by means of wavepackets, and examples of 2-dimensional wavepacket dynamics calculations are introduced. Further, electron transfer processes and local electronic nature in the CT reaction are discussed in terms of the quantum mechanical energy densities based on regional density functional theory. Regional partitioning by using the kinetic energy density provides a new concept of electron transfer, and the tension density provides new images of microscopic electronic stresses.