On the development of a gold-standard potential energy surface for the OH- + CH3I reaction

On the development of a gold-standard potential energy surface for the OH- + CH3I reaction

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 statis...

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Veröffentlicht in:Physical chemistry chemical physics : PCCP 2020-02, Vol.22 (7), p.3775-3778
Hauptverfasser: Tasi, Domonkos A., Gyori, Tibor, Czako, Gabor
Format: Artikel
Sprache:eng
Schlagworte:
Chemistry
Chemistry, Physical
Dimensional analysis
Physical Sciences
Physics
Physics, Atomic, Molecular & Chemical
Potential energy
Science & Technology
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Zusammenfassung: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 S(N)2 and proton-transfer cross sections.
ISSN:1463-9076
1463-9084
DOI:10.1039/c9cp07007a