Acta Physica Sinica, Volume. 69, Issue 16, 163101-1(2020)

Density functional theory studies on the excited-state properties of Bilirubin molecule

Yuan-Yuan Li... Zhu-Bin Hu, Hai-Tao Sun* and Zhen-Rong Sun* |Show fewer author(s)
Author Affiliations
  • State Key Laboratory of Precision Spectroscopy, East China Normal University, Shanghai 200241, China
  • show less
    Figures & Tables(8)
    The molecular structure of bilirubin studied in this work.
    Percentages of exact-exchange (eX%) included in various density functionals as a function of intereletronic distance (r12, Bohr).
    Diagram of hole-electron distribution for the lowest singlet excited state (isovalue=0.001).
    The divided three fragments of bilirubin molecule and contribution of each fragment to the hole and electron for the lowest singlet excited state.
    Diagram of electron transfer matrix for each fragment of lowest singlet excited state of bilirubin molecule.
    • Table 1. Influence of basis set on the calculated vertical excitation energy (EVA).

      View table
      View in Article

      Table 1. Influence of basis set on the calculated vertical excitation energy (EVA).

      Basis setEVA/eV
      CAM-B3 LYPRI-ADC(2)
      PCMGASCOSMOGAS
      aExperimental values are taken from Refs. [12,53].
      def-SV(P)2.983.112.802.97
      def-TZVP2.913.052.692.86
      def2-TZVP2.903.042.81
      EXP a2.73
    • Table 2. Vertical absorption energies (EVA),oscillator strength (f) and vertical emission energies (EVE) of bilirubin and the absolute errors and relative errors compared to the available experimental data.

      View table
      View in Article

      Table 2. Vertical absorption energies (EVA),oscillator strength (f) and vertical emission energies (EVE) of bilirubin and the absolute errors and relative errors compared to the available experimental data.

      ωEVA/eV f(S1) AE/eV RE/% EVE/eV AE/eV RE/%
      aExperimental values are taken from Refs. [12,53].
      PBE1.830.02-0.90331.68-0.7130
      B3LYP2.480.12-0.2592.25-0.146
      MN152.811.210.0832.400.010.4
      M062X2.911.300.1872.460.073
      M06HF3.121.420.39142.520.136
      CAM-B3LYP0.3302.911.330.1872.450.063
      LC-ωPBE0.4003.111.430.38142.540.156
      ω B97XD0.2002.941.360.2182.460.073
      M110.2503.011.400.28102.490.104
      LC-ω PBE*0.1782.761.200.0312.36-0.031
      ω B97XD*0.1372.851.280.1242.430.042
      B2 GPPLYP2.921.130.197
      RI-ADC(2)2.691.06-0.041
      EXPa2.732.39
    • Table 3. Net change of each fragment and electron transfer between fragments for lowest singlet excited state of bilirubin molecule.

      View table
      View in Article

      Table 3. Net change of each fragment and electron transfer between fragments for lowest singlet excited state of bilirubin molecule.

      Electron transfer between fragments
      123
      10.1090.4180.002
      20.0950.3640.002
      30.0020.0080.000
      Net change of each fragment –0.3230.329–0.006
    Tools

    Get Citation

    Copy Citation Text

    Yuan-Yuan Li, Zhu-Bin Hu, Hai-Tao Sun, Zhen-Rong Sun. Density functional theory studies on the excited-state properties of Bilirubin molecule[J]. Acta Physica Sinica, 2020, 69(16): 163101-1

    Download Citation

    EndNote(RIS)BibTexPlain Text
    Save article for my favorites
    Paper Information

    Category:

    Received: Apr. 8, 2020

    Accepted: --

    Published Online: Jan. 4, 2021

    The Author Email: Sun Zhen-Rong (zrsun@phy.ecnu.edu.cn)

    DOI:10.7498/aps.69.20200518

    Topics