Titanium as a Potential Addition for High-Capacity Hydrogen Storage Medium
Figure 4
Total energies of the CHTi[2 + 4]-H complex for different constrained Ti-H distances, measured from Ti to the center of mass of H. H approaches perpendicular to the -axis, lying along the -axis (in the direction of the 2 C atoms of the [2 + 4] structure). The triplet and singlet states (dashed and straight line, resp.) are compared. Vertical lines indicate the equilibrium distance of 1.12 Å (straight line) and the transition point at 1.72 Å (dashed line). All energies are relative to the value of the triplet curve at large distance we indicated as zero.
