Calculated spectrum for near-dissociation H3+: a first attempt

Abstract

Discrete variable representation (DVR) calculations are performed for H⁺ ₃. These calculations yield rotation–vibration wavefunctions which extend all the way to dissociation for the ground (J = 0) and first two (J = 1,2) rotationally excited states of the system. Approximately 10 million linestrengths are computed for transitions involving these states and infrared spectra in the near-dissociation region are synthesized. These spectra are analysed and the steps necessary to obtain a theoretical version of the Carrington–Kennedy (1984, J. chem. Phys., 81, 91) infrared H⁺ ₃ photodissociation spectrum are discussed.