Semiclassical initial value representation description of molecular structure problems: An elongated dihydrogen ruthenium complex

Abstract

The Herman–Kluk initial value representation semiclassical approach has been applied, and proven effective, as well as accurate, to account for the intriguing elongated dihydrogen structure in a ruthenium coordination complex. Results are satisfactory even though the reduced dimensionality two-dimensional potential, involving the relevant distances, casts an extremely anharmonic, weakly bound species, with two exit channels. Comparatively short propagation times, to avoid complications due to chaotic trajectories, as well as discarding trajectories exiting the effective potential energy surface, has proven effective to converge results, as indicated by comparison with quantum mechanical discrete variable representation data.