The barrier to linearity of hydrogen sulphide

György Tarczay, Attila G. Császár, Matthew L. Leininger, Wim Klopper

Research output: Contribution to journalArticle

29 Citations (Scopus)

Abstract

High-quality ab initio quantum chemical methods, including higher-order coupled cluster (CC) and many-body perturbation (MP) theory, as well as full configuration interaction (FCI) benchmarks, with basis sets ranging from [S/H] [4s3p1d/2s1p] to [9s8p7d5f4g3h2i/7s6p5d4f3g2h] have been employed to obtain the best technically possible value for the barrier to linearity of hydrogen sulphide. Following careful extrapolations of MP2, CCSD and CCSD(T) energies to the complete basis set (CBS) limit and inclusion of small corrections due to scalar relativistic terms, core polarization and core correlation effects, and the diagonal Born-Oppenheimer correction (DBOC), the final electronic (vibrationless) extrapolated barrier height of this study is 24 423±75 cm-1.

Original languageEnglish
Pages (from-to)119-128
Number of pages10
JournalChemical Physics Letters
Volume322
Issue number1-2
DOIs
Publication statusPublished - May 12 2000

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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