Spin coupled valence bond theory of van der Waals systems: application to LiH … He

摘要: Spin coupled valence bond (SCVB) theory is applied to the study of weakly interacting systems. This ab initio approach fully variational and it avoids carefully one main difficulties which plagues conventional molecular orbital based supermolecule calculations, namely basis set superposition error. In addition, proves possible obtain a physically sound separation interaction energy into components such as electrostatic, exchange, induction/polarization dispersion contributions, in same spirit approaches on perturbation theory. The SCVB LiH … He interaction, with fragment fixed at its equilibrium geometry. results highlight accuracy method, relative previous studies. agreement work, absolute minimum found for collinear helium atom lithium end LiH. A small shallow secondary minimum, might influence dynamics very low collision en...