Abstract
All the possibilities of the interaction between H and C 6 H 5 were explored. The potential energy hypersurface (PES) encompassing these processes were computed at the G2M(cc,MP2)//B3LYP/6-31G(d,p) level of thery and the rate constants for the individual and/or directly coupled reactions were calculated with transition-state theory (TST) or RRKM theory. The results indicate that the reactions can occur by various mechanisms.
Original language | English |
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Pages (from-to) | 8421-8435 |
Number of pages | 15 |
Journal | Journal of Chemical Physics |
Volume | 114 |
Issue number | 19 |
DOIs | |
State | Published - 15 May 2001 |