Abstract
The [CpM(PH3)H(C2H4)]+, (M = Rh, Co), complexes have been investigated with electronic structure and quantum dynamical methods. Stationary points, including transition states, have been found and characterized with various methods and basis sets. The global minimum of the Rh complex is the ethylene structure, but for the Co complex, it is the agostic structure, in agreement with experiment. A one-dimensional reaction-path profile was calculated and used for a wave packet propagation. The time-dependent wave function and the resulting spectrum have been investigated in detail. Thus, we get a first insight into the β-hydrogen transfer process from a quantum dynamical point of view.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
