Tasi Domonkos A, Győri Tibor, Czakó Gábor
MTA-SZTE Lendület Computational Reaction Dynamics Research Group, Interdisciplinary Excellence Centre and Department of Physical Chemistry and Materials Science, Institute of Chemistry, University of Szeged, Rerrich Béla tér 1, Szeged H-6720, Hungary.
Phys Chem Chem Phys. 2020 Feb 19;22(7):3775-3778. doi: 10.1039/c9cp07007a.
We report a story where CCSD(T) breaks down at certain geometries of the potential energy surface (PES) of the OH- + CH3I reaction. To solve this problem, we combine CCSD-F12b and Brueckner-type BCCD(T) methods to develop a full-dimensional analytical PES providing method- and basis-converged statistically-accurate SN2 and proton-transfer cross sections.
我们报道了一个案例，即在OH⁻ + CH₃I反应的势能面（PES）的某些几何构型下，耦合簇单双激发（CCSD）方法失效。为了解决这个问题，我们将CCSD-F12b方法和布吕克纳型的BCCD（T）方法相结合，开发出一种全维解析PES提供方法，该方法在统计上准确且在方法和基组上收敛，可得到双分子亲核取代（SN2）和质子转移的截面。
