AI Article Synopsis
- The study presents initial findings from simulations on pyrrole photodynamics, focusing on its excited states during N-H bond fission.
- It identifies a crucial intersection between specific electronic states of the pyrrolyl radical that emerges after hydrogen atom ejection, influencing the distribution between these states.
- The research suggests that the population exchange between these states happens over a longer time frame compared to the faster N-H bond fission process.
Article Abstract
We report the first results of ab initio multiconfigurational Ehrenfest simulations of pyrrole photodynamics. We note that, in addition to the two intersections of 1(1)A2 and 1(1)B1 states with the ground state 1(1)A1, which are known to be responsible for N-H bond fission, another intersection between the 1(2)A2 and 1(2)B1 states of the resulting molecular radical becomes important after the departure of the H atom. This intersection, which is effectively between the two lowest electronic states of the pyrrolyl radical, may play a significant role in explaining the branching ratio between the two states observed experimentally. The exchange of population between the two states of pyrrolyl occurs on a longer scale than that of N-H bond fission.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1039/c3cp51199e | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Want AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!