Enthalpy of formation of 2II3/2 SH

Attila G. Császár, Matthew L. Leininger, Alexander Burcat

Research output: Contribution to journalArticle

30 Citations (Scopus)

Abstract

The standard enthalpy of formation, ΔfHo, of 2Π3/2 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 2Π 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 ΔfH0o and ΔfH298o of 2Π SH are 141.24-0.46+0.52 and 141.870.46+0.52 kJ mol-1, respectively, corresponding to a recommended De = 365.76-0.42+0.50 kJ mol-1. The corresponding enthalpy of formation of 2Π SD is ΔfH0o = 140.17-0.50+0.56 kJ mol-1.

Original languageEnglish
Pages (from-to)2061-2065
Number of pages5
JournalJournal of Physical Chemistry A
Volume107
Issue number12
DOIs
Publication statusPublished - Mar 27 2003

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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