(a) Schematic diagram of a linear hydrogen molecular chain. Two H2 units are displayed explicitly while others are not shown. The intramolecular H−H bond length is fixed at r = 1.5 bohr, while the intermolecular distance d is varied. (b) Sketch of an H2 dimer, where θ is the angle formed by an H−H bond and the intermolecular connecting line. Geometry optimization using CCSD(T) gives r = 1.404 bohr, d = 5.941 bohr, and θ = 176.6°.
Atomization energy error per H atom versus the number of H2 units at (a) d = 1.5 bohr, and (b) d = 2.25 bohr. In both cases r = 1.5 bohr is fixed for all H2 units. Scattered data are calculation results and lines are to guide the eyes.
Adhesive energy error per H2 unit versus chain length at (a) d = 1.5 bohr and (b) d = 2.25 bohr. In both cases r = 1.5 bohr is fixed for all H2 units.
(a) and (b) for (H2)10 at various intermolecular distances d.
Evolution of ELF profiles upon stretching of the (H2)10 chain for the indicated d values. Top: isosurfaces for ELF = 0.5 (homogeneous electron gas value). Bottom: 1D profiles around the saddle point.
(a) and (b) for the dimers H2…H2 at various intermolecular distances d.
versus for linear hydrogen molecular chains at r = 1.5 bohr and d = 2.25 bohr; cf. Fig. 3(b). The dashed lines indicate linear extrapolation from calculated data of n ⩽ 10 to n → ∞.
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