Theoretical simulation for the emission spectrum of microwave-driven sulfur lamp

Zhi Qiang Gai; Xin Yu; Bing Yan; Fei Chen; Rui Li; Shu Tao Zhao; Shou Fu Pan; De Ying Chen; Fu Li Wang; Jun Hua Yu

Theoretical simulation for the emission spectrum of microwave-driven sulfur lamp

Zhi Qiang Gai^*
, Xin Yu
, Bing Yan
, Fei Chen
, Rui Li
, Shu Tao Zhao
, Shou Fu Pan
, De Ying Chen
, Fu Li Wang
, Jun Hua Yu

^*Corresponding author for this work

School of Astronautics

Harbin Institute of Technology
Jilin University

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

Abstract

The emission spectrum of microwave-driven sulfur lamp was obtained by experimental measurement. The emission moment of S₂ B³∑_u^-- X³∑_g^- and B″³II_u- X³∑_g^- electronic states and the Franck-Condon factors between their vibrational level were calculated by quantum ab initio method of multi-configuration quasi-degenerate perturbation theory and cc-pVQZ basic set, then, their emission spectra were derived. Absorption spectra of S_n (n=2-8) molecules were also calculated via time-dependent density functional theory. The emission spectrum and experimental one of S₂ molecules were took step to compare and analyze. The results can be used to well explain the emission spectrum characteristic of the microwave-driven sulfur lamp. The theoretical simulation results can well guide the further experiments to fit better with sun's spectrum.

Original language	English
Pages (from-to)	2262-2266
Number of pages	5
Journal	Gaodeng Xuexiao Huaxue Xuebao/Chemical Journal of Chinese Universities
Volume	29
Issue number	11
State	Published - Nov 2008

Keywords

Emission spectrum of S molecule
Franck-Condon factor
Multi-configuration quasi-degenerate perturbation theory
Time dependent density functional theory

Cite this

@article{1acedf34f5bb4fe6b81ca4466757726e,

title = "Theoretical simulation for the emission spectrum of microwave-driven sulfur lamp",

abstract = "The emission spectrum of microwave-driven sulfur lamp was obtained by experimental measurement. The emission moment of S2 B3∑u-- X3∑g- and B″3IIu- X3∑g- electronic states and the Franck-Condon factors between their vibrational level were calculated by quantum ab initio method of multi-configuration quasi-degenerate perturbation theory and cc-pVQZ basic set, then, their emission spectra were derived. Absorption spectra of Sn (n=2-8) molecules were also calculated via time-dependent density functional theory. The emission spectrum and experimental one of S2 molecules were took step to compare and analyze. The results can be used to well explain the emission spectrum characteristic of the microwave-driven sulfur lamp. The theoretical simulation results can well guide the further experiments to fit better with sun's spectrum.",

keywords = "Emission spectrum of S molecule, Franck-Condon factor, Multi-configuration quasi-degenerate perturbation theory, Time dependent density functional theory",

author = "Gai, \{Zhi Qiang\} and Xin Yu and Bing Yan and Fei Chen and Rui Li and Zhao, \{Shu Tao\} and Pan, \{Shou Fu\} and Chen, \{De Ying\} and Wang, \{Fu Li\} and Yu, \{Jun Hua\}",

year = "2008",

month = nov,

language = "英语",

volume = "29",

pages = "2262--2266",

journal = "Gaodeng Xuexiao Huaxue Xuebao/Chemical Journal of Chinese Universities",

issn = "0251-0790",

publisher = "Higher Education Press Limited Company",

number = "11",

}

TY - JOUR

T1 - Theoretical simulation for the emission spectrum of microwave-driven sulfur lamp

AU - Gai, Zhi Qiang

AU - Yu, Xin

AU - Yan, Bing

AU - Chen, Fei

AU - Li, Rui

AU - Zhao, Shu Tao

AU - Pan, Shou Fu

AU - Chen, De Ying

AU - Wang, Fu Li

AU - Yu, Jun Hua

PY - 2008/11

Y1 - 2008/11

N2 - The emission spectrum of microwave-driven sulfur lamp was obtained by experimental measurement. The emission moment of S2 B3∑u-- X3∑g- and B″3IIu- X3∑g- electronic states and the Franck-Condon factors between their vibrational level were calculated by quantum ab initio method of multi-configuration quasi-degenerate perturbation theory and cc-pVQZ basic set, then, their emission spectra were derived. Absorption spectra of Sn (n=2-8) molecules were also calculated via time-dependent density functional theory. The emission spectrum and experimental one of S2 molecules were took step to compare and analyze. The results can be used to well explain the emission spectrum characteristic of the microwave-driven sulfur lamp. The theoretical simulation results can well guide the further experiments to fit better with sun's spectrum.

AB - The emission spectrum of microwave-driven sulfur lamp was obtained by experimental measurement. The emission moment of S2 B3∑u-- X3∑g- and B″3IIu- X3∑g- electronic states and the Franck-Condon factors between their vibrational level were calculated by quantum ab initio method of multi-configuration quasi-degenerate perturbation theory and cc-pVQZ basic set, then, their emission spectra were derived. Absorption spectra of Sn (n=2-8) molecules were also calculated via time-dependent density functional theory. The emission spectrum and experimental one of S2 molecules were took step to compare and analyze. The results can be used to well explain the emission spectrum characteristic of the microwave-driven sulfur lamp. The theoretical simulation results can well guide the further experiments to fit better with sun's spectrum.

KW - Emission spectrum of S molecule

KW - Franck-Condon factor

KW - Multi-configuration quasi-degenerate perturbation theory

KW - Time dependent density functional theory

UR - https://www.scopus.com/pages/publications/57949091559

M3 - 文章

AN - SCOPUS:57949091559

SN - 0251-0790

VL - 29

SP - 2262

EP - 2266

JO - Gaodeng Xuexiao Huaxue Xuebao/Chemical Journal of Chinese Universities

JF - Gaodeng Xuexiao Huaxue Xuebao/Chemical Journal of Chinese Universities

IS - 11

ER -

Theoretical simulation for the emission spectrum of microwave-driven sulfur lamp

Abstract

Keywords

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