Commun. Comput. Chem., 5 (2017), pp. 110-120.
Published online: 2018-10
Cited by
- BibTex
- RIS
- TXT
In the present paper, the non-radiative transition ${\rm S}_1→{\rm S}_0$ of pyrazine was investigated by employing the improved Born-Oppenheimer adiabatic approximation, in which the conical intersection is shown to be avoided. Vibrational frequencies, normal coordinates, and non-adiabatic coupling matrix elements were obtained by ab initio quantum chemical methods. Calculated rate constants of internal conversion ${\rm S}_1→{\rm S}_0$ are $τ(υ=0)=61.7 $ ps and $τ(υ=1)=61.2$ ps in good agreement with the experimental findings.
}, issn = {2617-8575}, doi = {https://doi.org/10.4208/cicc.2017.v5.n4.2 }, url = {http://global-sci.org/intro/article_detail/cicc/12750.html} }In the present paper, the non-radiative transition ${\rm S}_1→{\rm S}_0$ of pyrazine was investigated by employing the improved Born-Oppenheimer adiabatic approximation, in which the conical intersection is shown to be avoided. Vibrational frequencies, normal coordinates, and non-adiabatic coupling matrix elements were obtained by ab initio quantum chemical methods. Calculated rate constants of internal conversion ${\rm S}_1→{\rm S}_0$ are $τ(υ=0)=61.7 $ ps and $τ(υ=1)=61.2$ ps in good agreement with the experimental findings.