Fig. 4.

PESs of deoxy Hc and deoxy Lc^T3 along Cu–Cu. (A) PESs of deoxy Hc and deoxy Lc^T3 with αC constraints are shown as Hc and Lc^T3 in filled symbols, whereas PESs of deoxy Hc and deoxy Lc^T3 without αC constraints are shown as Hc* and Lc^T3* in open symbols. (B) PESs of deoxy Hc and deoxy Lc^T3, where the energies of Hc* and Lc^T3* in A are subtracted from those of Hc and Lc^T3 in A. Symbols are the results of the subtraction, whereas the solid lines are the fit curves using a second-order parabolic function. For comparison of the two PES components, the minima are set as zero in relative energies.