<trans-title xml:lang="en">Density functional theory studies on the excited-state properties of Bilirubin molecule</trans-title>

Yuan-Yuan Li; Zhu-Bin Hu; Hai-Tao Sun; Zhen-Rong Sun

doi:10.7498/aps.69.20200518

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

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Figures & Tables(8)

Fig. 1. The molecular structure of bilirubin studied in this work.

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Fig. 2. Percentages of exact-exchange (eX%) included in various density functionals as a function of intereletronic distance (r₁₂, Bohr).

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Fig. 3. Diagram of hole-electron distribution for the lowest singlet excited state (isovalue=0.001).

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Fig. 4. The divided three fragments of bilirubin molecule and contribution of each fragment to the hole and electron for the lowest singlet excited state.

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Fig. 5. Diagram of electron transfer matrix for each fragment of lowest singlet excited state of bilirubin molecule.

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

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

Basis set	E_VA/eV
	CAM-B3 LYP		RI-ADC(2)
	PCM	GAS	COSMO	GAS
^aExperimental values are taken from Refs. [12,53].
def-SV(P)	2.98	3.11	2.80	2.97
def-TZVP	2.91	3.05	2.69	2.86
def2-TZVP	2.90	3.04	—	2.81
EXP ^a	2.73	—	—	—

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

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

	ω	E_VA/eV	f(S₁)	AE/eV	RE/%	E_VE/eV	AE/eV	RE/%
^aExperimental values are taken from Refs. [12,53].
PBE	—	1.83	0.02	-0.90	33	1.68	-0.71	30
B3LYP	—	2.48	0.12	-0.25	9	2.25	-0.14	6
MN15	—	2.81	1.21	0.08	3	2.40	0.01	0.4
M062X	—	2.91	1.30	0.18	7	2.46	0.07	3
M06HF	—	3.12	1.42	0.39	14	2.52	0.13	6
CAM-B3LYP	0.330	2.91	1.33	0.18	7	2.45	0.06	3
LC-ωPBE	0.400	3.11	1.43	0.38	14	2.54	0.15	6
ω B97XD	0.200	2.94	1.36	0.21	8	2.46	0.07	3
M11	0.250	3.01	1.40	0.28	10	2.49	0.10	4
LC-ω PBE*	0.178	2.76	1.20	0.03	1	2.36	-0.03	1
ω B97XD*	0.137	2.85	1.28	0.12	4	2.43	0.04	2
B2 GPPLYP	—	2.92	1.13	0.19	7	—	—	—
RI-ADC(2)	—	2.69	1.06	-0.04	1	—	—	—
EXP^a	—	2.73	—	—	—	2.39	—	—

Table 3. Net change of each fragment and electron transfer between fragments for lowest singlet excited state of bilirubin molecule.
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Table 3. Net change of each fragment and electron transfer between fragments for lowest singlet excited state of bilirubin molecule.
Electron transfer between fragments
1 2 3
1 0.109 0.418 0.002
2 0.095 0.364 0.002
3 0.002 0.008 0.000
Net change of each fragment –0.323 0.329 –0.006

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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

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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

Nuclear physics

Particles and fields

Particle and nuclear astrophysics and cosmology

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

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

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.

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.

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

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

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

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

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

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