Молекулярная спектроскопия Молекулярная спектроскопия
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Figure 4. Comparison of the interaction energies for selected dimer geometries of a pair of rigid monomers (black lines) and of a rigid plus a stretched (both CAO bonds of monomer a have been symmetrically stretched of 10% with respect to equilibrium) monomer (red dashed lines). The Ta configuration refers to that with the stretched monomer a and the unstretched monomer b perpendicular to it and lying on the line connencting the two molecular centers of mass. Bond-bond results are plotted in the lower panel while those corresponding to the ab initio calculations are plotted in the upper panel.



INTAS grants 00-189, 03-51-3394, гранты РФФИ 02-07-90139, 05-07-90196, 08-07-00318, 13-07-00411