SOS∥TDDFT study on the dynamic third-order nonlinear optical properties of aniline oligomers based on the optimized configurations

Fei Fei Li; Dong Sheng Wu; You Zhao Lan; Juan Shen; Shu Ping Huang; Wen Dan Cheng; Hao Zhang; Ya Jing Gong

doi:10.1016/j.polymer.2006.01.002

SOS∥TDDFT study on the dynamic third-order nonlinear optical properties of aniline oligomers based on the optimized configurations

Fei Fei Li, Dong Sheng Wu, You Zhao Lan, Juan Shen, Shu Ping Huang, Wen Dan Cheng, Hao Zhang, Ya Jing Gong

Research output: Contribution to journal › Article › peer-review

25 Scopus citations

Abstract

In this paper, we employ the sum-over-states formula to calculate the dynamic third-order nonlinear optical polarizabilities of three optical processes, third-harmonic generation, electric-field-induced second-harmonic generation, and degenerate four-wave mixing, at the ground state of aniline oligomers. The ground state configurations of these compounds are obtained by the geometrical optimizations based on the B3LYP/6-31G** level. The transition moment elements and the transition energies are obtained by using the time-dependent density functional theory at the B3LYP/6-31G* level. The calculated results show that the third-order polarizability 〈γ〉 at the ground singlet state is increasing with the increase of repeat units number N of aniline oligomers and it approaches saturation at chain length around N=7-8.

Original language	English (US)
Pages (from-to)	1749-1754
Number of pages	6
Journal	Polymer
Volume	47
Issue number	5
DOIs	https://doi.org/10.1016/j.polymer.2006.01.002
State	Published - Feb 22 2006
Externally published	Yes

Bibliographical note

Funding Information:
This investigation was based on work supported by the National Natural Science Foundation of China under project 20373073, the Science Foundation of the Fujian Province (No. E0210028), and the Foundation of State Key Laboratory of Structural Chemistry (No. 030060).

Keywords

DFT
Polarizability
SOS method

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10.1016/j.polymer.2006.01.002

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title = "SOS∥TDDFT study on the dynamic third-order nonlinear optical properties of aniline oligomers based on the optimized configurations",

abstract = "In this paper, we employ the sum-over-states formula to calculate the dynamic third-order nonlinear optical polarizabilities of three optical processes, third-harmonic generation, electric-field-induced second-harmonic generation, and degenerate four-wave mixing, at the ground state of aniline oligomers. The ground state configurations of these compounds are obtained by the geometrical optimizations based on the B3LYP/6-31G** level. The transition moment elements and the transition energies are obtained by using the time-dependent density functional theory at the B3LYP/6-31G* level. The calculated results show that the third-order polarizability 〈γ〉 at the ground singlet state is increasing with the increase of repeat units number N of aniline oligomers and it approaches saturation at chain length around N=7-8.",

keywords = "DFT, Polarizability, SOS method",

author = "Li, {Fei Fei} and Wu, {Dong Sheng} and Lan, {You Zhao} and Juan Shen and Huang, {Shu Ping} and Cheng, {Wen Dan} and Hao Zhang and Gong, {Ya Jing}",

note = "Funding Information: This investigation was based on work supported by the National Natural Science Foundation of China under project 20373073, the Science Foundation of the Fujian Province (No. E0210028), and the Foundation of State Key Laboratory of Structural Chemistry (No. 030060). ",

year = "2006",

month = feb,

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doi = "10.1016/j.polymer.2006.01.002",

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T1 - SOS∥TDDFT study on the dynamic third-order nonlinear optical properties of aniline oligomers based on the optimized configurations

AU - Li, Fei Fei

AU - Wu, Dong Sheng

AU - Lan, You Zhao

AU - Shen, Juan

AU - Huang, Shu Ping

AU - Cheng, Wen Dan

AU - Zhang, Hao

AU - Gong, Ya Jing

N1 - Funding Information: This investigation was based on work supported by the National Natural Science Foundation of China under project 20373073, the Science Foundation of the Fujian Province (No. E0210028), and the Foundation of State Key Laboratory of Structural Chemistry (No. 030060).

PY - 2006/2/22

Y1 - 2006/2/22

N2 - In this paper, we employ the sum-over-states formula to calculate the dynamic third-order nonlinear optical polarizabilities of three optical processes, third-harmonic generation, electric-field-induced second-harmonic generation, and degenerate four-wave mixing, at the ground state of aniline oligomers. The ground state configurations of these compounds are obtained by the geometrical optimizations based on the B3LYP/6-31G** level. The transition moment elements and the transition energies are obtained by using the time-dependent density functional theory at the B3LYP/6-31G* level. The calculated results show that the third-order polarizability 〈γ〉 at the ground singlet state is increasing with the increase of repeat units number N of aniline oligomers and it approaches saturation at chain length around N=7-8.

AB - In this paper, we employ the sum-over-states formula to calculate the dynamic third-order nonlinear optical polarizabilities of three optical processes, third-harmonic generation, electric-field-induced second-harmonic generation, and degenerate four-wave mixing, at the ground state of aniline oligomers. The ground state configurations of these compounds are obtained by the geometrical optimizations based on the B3LYP/6-31G** level. The transition moment elements and the transition energies are obtained by using the time-dependent density functional theory at the B3LYP/6-31G* level. The calculated results show that the third-order polarizability 〈γ〉 at the ground singlet state is increasing with the increase of repeat units number N of aniline oligomers and it approaches saturation at chain length around N=7-8.

KW - DFT

KW - Polarizability

KW - SOS method

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DO - 10.1016/j.polymer.2006.01.002

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JO - Polymer

JF - Polymer

IS - 5

ER -

SOS∥TDDFT study on the dynamic third-order nonlinear optical properties of aniline oligomers based on the optimized configurations

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