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.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
