期刊
CHEMICAL PHYSICS LETTERS
卷 322, 期 1-2, 页码 119-128出版社
ELSEVIER
DOI: 10.1016/S0009-2614(00)00407-3
关键词
-
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 24423 +/- 75 cm(-1). (C) 2000 Elsevier Science B.V. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据