Abstract
The SOC between the single and triplet states of cyclobutadiene, cyclopentadienyl cation, and cyclopropenyl anion was studied as a function of certain molecular distortions. Based on the SOC and the distortion energy, it was concluded that the order of the transition probability should lie in the order cyclopropenyl anion>cyclobutadiene>cyclopentadienyl cation.
Original language | English |
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Pages (from-to) | 9243-9254 |
Number of pages | 12 |
Journal | Journal of Chemical Physics |
Volume | 115 |
Issue number | 20 |
DOIs | |
Publication status | Published - Nov 22 2001 |
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry