Spectroscopy of H3+ based on a new high-accuracy global potential energy surface.

摘要: The molecular ion H(3)(+) is the simplest polyatomic and poly-electronic system, its spectrum constitutes an important benchmark for which precise answers can be obtained ab initio from equations of quantum mechanics. Significant progress in computation ro-vibrational discussed. A new, global potential energy surface (PES) based on points computed with average accuracy 0.01 cm(-1) relative to non-relativistic limit has recently been constructed. An analytical representation these provided, exhibiting a standard deviation 0.097 cm(-1). Problems earlier fits are new PES used transition frequencies. Recently measured lines at visible wavelengths combined previously determined infrared data show that order 0.1 cm(-1) achieved by computations. In achieve this degree accuracy, relativistic, adiabatic non-adiabatic effects must properly accounted for. calculations facilitates reassignment some lines, further reducing between experiment theory.