Kinetic Studies on the Pyrolysis of H2S

The kinetics and the mechanism of the thermal decomposition of H2S and subsequent reactions have been studied. The rate constant for the initiation reaction H2S + M → products (1) was determined by a shock tube−infrared emission spectroscopy at temperatures 2740−3570 K to be k1 = 10-10.44±0.31 exp[−(268.6±18.4)kJ mol-1/RT] cm3 molecule-1 s-1, which is about one-fifth to one-tenth of the recent results reported by Woiki and Roth (J. Phys. Chem. 1994, 98, 12958) and Olschewski et al. (J. Phys. Chem. 1994, 98, 12964). An ab initio (MRCI+Q) calculation suggested that a spin-forbidden product channel (→S(3P) + H2) is energetically favorable compared to a H−S bond fission channel; that is, the singlet−triplet intersystem crossing occurs at an energy lower than the dissociation threshold for HS + H by about 17 kJ mol-1. The present rate constant for reaction 1 could be well reproduced by an unimolecular decomposition theory with the calculated energy for the crossing and with a reasonable collision parameter, βc...