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Cover Image, Volume 112, Issue 23
Publication year - 2012
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.24348
Subject(s) - cover (algebra) , adiabatic process , spin (aerodynamics) , transition metal , physics , atom (system on chip) , catalysis , theoretical physics , chemistry , computer science , quantum mechanics , thermodynamics , mechanical engineering , engineering , embedded system , biochemistry
The figure shows the frontier molecular orbital interaction for transition states TS2 and TS3, where the orbital interaction of the metal atom Ta and non‐metallic atoms (C, N, and H) can be seen. The work by Yongcheng Wang and colleagues on page 3685 involves multi‐spin state potential surface non‐adiabatic reaction kinetics theoretical calculations, where the transition metal catalyzed spin‐forbidden reaction that occurs among the small molecules is selected as the research system. The results of the calculation can serve as a reliable, practical calculating model and analysis method for catalyst selection and design and catalytic reaction dynamics research.