Calculated spectrum for near - dissociation H + 3 : a ® rst attempt
نویسنده
چکیده
Discrete variable representation (DVR) calculations are performed for H+ $ . These calculations yield rotation± vibration wavefunctions which extend all the way to dissociation for the ground (J ̄ 0) and ® rst 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 neardissociation 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+ $ photodissociation spectrum are discussed.
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