Author/Authors :
Resende، نويسنده , , Stella M. and Ornellas، نويسنده , , Fernando R، نويسنده ,
Abstract :
The heats of formation at 298.15 K of important atmospheric sulfur species were calculated using a high level of electronic correlation, CCSD(T), extrapolated to the complete basis set limit. Our results for SH, CH3SH, CH3S, CH3SO and CH3SO2, are, respectively, 34.4, −5.3, 29.7, −16.8 and −53.1 kcal mol−1. By carefully choosing the chemical reactions, this investigation reports the most accurate ΔH0f values available to date for these species.
