Quantum states of H2+ and H2 in an icosahedral potential well

Abstract We investigate the potential energy surfaces (PESs) of hydrogen-based cation H 2 + and neutral molecule confined inside an infinite well in shape a regular icosahedron. The numerical computations are performed using diffusion Monte Carlo method based on analytical technique for obtaining simple equations convex polyhedra proposed by S. Onaka. Different states different orientations molecules confining well, as various sizes latter, studied. provide detailed symmetry analysis consistent labeling considered. results show that icosahedral confinement is closely isotropic its inner region, leading to PESs develop pronounced minima, case simpler geometries. Shape-specific effects can be evidenced when nuclei contact with wall.