Abstract
This study is to learn the radiation-less decay in butadiene isomerization from skew- to trans- conformation based on energy level diagram. We construct energy level diagram to determine the energy difference of butadiene in transition geometry between ground state and excited state with the basis of first-principles calculations. We use density functional theory for ground state butadiene while configuration interaction and complete active space for the excited state. The result is that the energy difference is 0.005 eV. It implies that there is degeneration occurred at the transition state of butadiene between its ground state and excited state. We conclude that conical intersection may occurs in the butadiene isomerization reaction.
Original language | English |
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Article number | 012008 |
Journal | Journal of Physics: Conference Series |
Volume | 1445 |
Issue number | 1 |
DOIs | |
Publication status | Published - 27 Jan 2020 |
Event | International Symposium on Nanoscience and Nanotechnology in Life Sciences 2017, ISNNLS 2017 - Surabaya, Indonesia Duration: 28 Nov 2017 → 29 Nov 2017 |