Volume 5, Issue 4
Theoretical Treatment of Ultrafast Decay of Excited Vibronic States in the Improved Adiabatic Approximation

Jian Lei & Rongxing He

Commun. Comput. Chem., 5 (2017), pp. 110-120.

Published online: 2018-10

Preview Full PDF 128 1068
Export citation
  • Abstract

In the present paper, the non-radiative transition S1→S0 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 S1→ S0 are τ(υ=0)=61.7 ps and τ(υ=1)=61.2 ps in good agreement with the experimental findings.

  • Keywords

Pyrazine Born-Oppenheimer approximation internal conversion DFT

  • AMS Subject Headings

  • Copyright

COPYRIGHT: © Global Science Press

  • Email address
  • BibTex
  • RIS
  • TXT
@Article{CiCC-5-110, author = {}, title = {Theoretical Treatment of Ultrafast Decay of Excited Vibronic States in the Improved Adiabatic Approximation}, journal = {Communications in Computational Chemistry}, year = {2018}, volume = {5}, number = {4}, pages = {110--120}, abstract = {

In the present paper, the non-radiative transition S1→S0 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 S1→ S0 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} }
TY - JOUR T1 - Theoretical Treatment of Ultrafast Decay of Excited Vibronic States in the Improved Adiabatic Approximation JO - Communications in Computational Chemistry VL - 4 SP - 110 EP - 120 PY - 2018 DA - 2018/10 SN - 5 DO - http://dor.org/10.4208/cicc.2017.v5.n4.2 UR - https://global-sci.org/intro/cicc/12750.html KW - Pyrazine KW - Born-Oppenheimer approximation KW - internal conversion KW - DFT AB -

In the present paper, the non-radiative transition S1→S0 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 S1→ S0 are τ(υ=0)=61.7 ps and τ(υ=1)=61.2 ps in good agreement with the experimental findings.

Jian Lei & Rongxing He. (2019). Theoretical Treatment of Ultrafast Decay of Excited Vibronic States in the Improved Adiabatic Approximation. Communications in Computational Chemistry. 5 (4). 110-120. doi:10.4208/cicc.2017.v5.n4.2
Copy to clipboard
The citation has been copied to your clipboard