A MRCC study of the isomerisation of cyclopropane

0484086 - ÚFCH JH 2018 RIV GB eng J - Článek v odborném periodiku
Lang, Jakub - Švaňa, Matěj - Demel, Ondřej - Brabec, Jiří - Kedžuch, S. - Noga, J. - Kowalski, K. - Pittner, Jiří
A MRCC study of the isomerisation of cyclopropane.
Molecular Physics. Roč. 115, č. 21-22 (2017), s. 2743-2754. ISSN 0026-8976. E-ISSN 1362-3028
Grant CEP: GA ČR GJ15-00058Y; GA ČR GA16-12052S
Grant ostatní: Ga MŠk(CZ) LM2015070
Institucionální podpora: RVO:61388955
Klíčová slova: Coupled cluster * LPNO, trimethylene * universal state selective * multireference
Obor OECD: Physical chemistry
Impakt faktor: 1.704, rok: 2017

Mukherjee's and Brillouin-Wigner multi-reference coupled clustermethods with universal state selective (USS) corrections were used to study the isomerisation of cyclopropane to propene through a trimethylene/propylidene diradicals. Main aim was to obtain high quality ab-initio data using advanced methods that treat both static and dynamic correlation in the involved species, however, we also report implementation of the diagonal USS correction in the LPNO-MRCC code and its performance assessment. The MkCCSD(T)/cc-pV5Z lower bound of interaction energy of cyclopropane isomerisation via trimethylene is 65.6 kcal/mol (59.9 kcal/mol with ZPVE correction), in a good agreement with experimental values in the range 60-65 kcal/mol. The MkCCSD(T)/cc-pV5Z adiabatic singlettriplet gap in trimethylene is 0.6 kcal/mol, slightly higher than previous CASPT2 result 0.7 kcal/mol by Skancke et al.
Trvalý link: http://hdl.handle.net/11104/0279280