Molecular structure and electronic spectrum of D-glyceric acid under external electric field
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    Abstract:

    The ground states of D-glyceric acid under different intense electric fields are optimized by using density functional theory DFT/B3LYP at 6-311G basis set level.The excitation energies and oscillator strength under the applied electric fields are calculated employing TD-DFT method.The results reveal the variations of electronic state,molecular geometry,total energy,dipolemoment,and excitation energy of the first six excited states with the applied electric field.Moreover,the results show that the set of molecular structures have changed obviously in the external electric field when the electric field strength is 0.003 a.u.,characterized by the decrease of molecular total energy,the sudden rise of dipolemoment,and an obvious red shift in UV-Vis spectra peak.When the electric field continues to increase,the indices return to normal levels and the sudden changes disappear.

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GE Yingjian, LIU Yuzhu, LIN Hua, HE Junbo, HAN Shun, QIN Chaochao. Molecular structure and electronic spectrum of D-glyceric acid under external electric field[J]. Journal of Nanjing University of Information Science & Technology,2019,11(2):221-225

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History
  • Received:May 15,2017
  • Online: April 25,2019
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