Department of Molecular Modeling, Institute of Organic Chemistry and Biochemistry, Flemingovo nám.2, 166 10 Prague 6, Czech Republic
Abstract:
The potential energy curve of Be2 in its ground electronic state is constructed by morphing accurate MR-CI ab initio potentials from the literature to available experimental ro-vibrational data within the framework of the reduced potential curve (RPC) approach of Jen? and Plíva [Adv. At. Mol. Phys. 19 (1983) 265-307]. The resulting potential energy curves are in close harmony with experiment allowing thus for reliable prediction of the so-far experimentally unprobed part of the molecular potential energy function.
ground electronic state is constructed by morphing accurate MR-CI ab initio potentials from the literature to available experimental ro-vibrational data within the framework of the reduced potential curve (RPC) approach of Jen? and Plíva [Adv. At. Mol. Phys. 19 (1983) 265-307]. The resulting potential energy curves are in close harmony with experiment allowing thus for reliable prediction of the so-far experimentally unprobed part of the molecular potential energy function.