Journal of Physical Chemistry A, Vol.107, No.12, 2061-2065, 2003
Enthalpy of formation of (2)Pi(3/2) SH
The standard enthalpy of formation, Delta(f)Hdegrees, of (2)Pi(3/2) SH has been determined at converged levels of ab initio electronic structure theory, including high-order coupled cluster and full configuration interaction benchmarks. The atomic Gaussian basis sets employed include the (aug)-cc-p(wC)VnZ family with n = 3, 4, 5, and 6. Extrapolations to the complete. one-particle basis set and the full configuration interaction limits, where appropriate, have been performed to reduce remaining computational errors. Additional improvements in the enthalpy of formation of (2)Pi SH were achieved by appending the valence-only treatment with core-valence correlation, scalar relativistic and spin-orbit effects, and the diagonal Born-Oppenheimer correction. The recommended values for Delta(f)H(0)degrees and Delta(f)H(298)degrees of (2)Pi SH are 141.24(-0.46)(+0.52) and 141.87(-0.46)(+0.52) kJ mol(-1), respectively, U mol-1. The corresponding enthalpy of formation of (2)Pi corresponding to a recommended D-e = 365.76(-0.42)(+0.50) SD is Delta(f)H(0)degrees = 140.17(-0.50)(+0.56) kJ mol(-1).