Journal of Jilin University Science Edition
Previous Articles Next Articles
CHEN Hongbin
Received:
Online:
Published:
Contact:
Abstract:
Using density functional B3P86 and timedependent density functional theory (TD-DFT) method, the author calculated wavelengths, oscillator strengths and excitation energy of chiral ibuprofen molecules from ground state to the excited states of 1—10 at the 6-311++g(d,p) basis sets, and studied the influence of the excited states of chiral ibuprofen molecules under different external electric fields. The results show that the HOMO-LUMO energy gaps are gradually weakened, and the excitation energies decrease sharply with the increase of the external electric field intensity. The molecules can be easily excited and dissociated under the action of external electric field.
Key words: time-dependent density functional theory (TD-DFT), chiral ibuprofen, excited state, electric field
CLC Number:
CHEN Hongbin. Optical Excitation Properties of Chiral Ibuprofen under Action of External Electric Field[J].Journal of Jilin University Science Edition, 2016, 54(01): 121-130.
0 / / Recommend
Add to citation manager EndNote|Reference Manager|ProCite|BibTeX|RefWorks
URL: http://xuebao.jlu.edu.cn/lxb/EN/
http://xuebao.jlu.edu.cn/lxb/EN/Y2016/V54/I01/121
Cited