A novel approach to unfold the heavily overlapped spectrum of a diatomic molecule: Monte Carlo random walk routine

doi:10.1016/j.elspec.2019.04.005

	A novel approach to unfold the heavily overlapped spectrum of a diatomic molecule: Monte Carlo random walk routine
	Xu, W. Q.1,2 ; Liu, Y. W.3,4,5; Xiong, T.3,4,5; Huang, X. C.3,4,5; Wang, S. X.3,4,5; Mei, X. X.3,4,5; Sun, X.2; Shi, X.2; Zhu, L. F.3,4,5
	2019-07
发表期刊	JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA (IF:1.8[JCR-2023],1.7[5-Year])
ISSN	0368-2048
卷号	234 页码:13-18
发表状态	已发表
DOI	10.1016/j.elspec.2019.04.005
摘要	A novel procedure to unfold the heavily overlapped valence-shell excitation spectrum of a diatomic molecule has been established. Compared with the traditional least-squares fitting method, the present program repeatedly changes the fitting parameter values by Monte Carlo random walk, which can greatly increase the probability of hunting the global minimum variance. Especially, the modification to the Franck-Condon factors for the vibronic states of an individual electronic state has been introduced, which can surmount the problems caused by the invalidity of Franck-Condon approximation, and improve the reliability of the fitted results. This program is used to determine the optical oscillator strengths of the vibronic states of the electronic states B (1)Sigma(+)(u) and C (1)Pi(u) of molecular deuterium by the dipole (gamma, gamma) method. The good agreement of the fitted results with the previous experimental and theoretical ones indicates the validity of this unfolding program.
关键词	Monte Carlo random walk Multiparameter fitting Franck-Condon factors Optical oscillator strengths Deuterium
收录类别	SCI ; SCIE ; EI
资助项目	National Natural Science Foundation of China[11604003] ; National Natural Science Foundation of China[U1732133] ; National Natural Science Foundation of China[11504361]
WOS研究方向	Spectroscopy
WOS类目	Spectroscopy
WOS记录号	WOS:000472704200003
出版者	ELSEVIER SCIENCE BV
EI入藏号	20192106954576
EI主题词	Band structure ; C (programming language) ; Deuterium ; Electron emission ; Electronic states ; Least squares approximations ; Molecules ; Oscillators (electronic) ; Random processes
EI分类号	Oscillators:713.2 ; Computer Programming Languages:723.1.1 ; Numerical Methods:921.6 ; Probability Theory:922.1 ; Mathematical Statistics:922.2 ; Atomic and Molecular Physics:931.3 ; Solid State Physics:933 ; Electronic Structure of Solids:933.3
WOS关键词	ELECTRON-IMPACT EXCITATION ; DIFFERENTIAL CROSS-SECTIONS ; OPTICAL OSCILLATOR-STRENGTHS ; TRANSITION-PROBABILITIES ; INTENSITY DISTRIBUTION ; HYDROGEN MOLECULES ; B-X ; STATES ; LYMAN ; COLLISIONS
原始文献类型	Article
引用统计	正在获取...
文献类型	期刊论文
条目标识符	https://kms.shanghaitech.edu.cn/handle/2MSLDSTB/57614
专题	物质科学与技术学院大科学中心_公共科研平台_大科学装置建设部
通讯作者	Zhu, L. F.
作者单位	1.ShanghaiTech Univ, Sch Phys Sci & Technol, Shanghai 201210, Peoples R China 2.Bengbu Univ, Sch Sci, Bengbu 233030, Anhui, Peoples R China 3.Univ Sci & Technol China, Hefei Natl Lab Phys Sci Microscale, Hefei 230026, Anhui, Peoples R China 4.Univ Sci & Technol China, Dept Modern Phys, Hefei 230026, Anhui, Peoples R China 5.Univ Sci & Technol China, Synerget Innovat Ctr Quantum Informat & Quantum P, Hefei 230026, Anhui, Peoples R China
第一作者单位	物质科学与技术学院
第一作者的第一单位	物质科学与技术学院
推荐引用方式 GB/T 7714	Xu, W. Q.,Liu, Y. W.,Xiong, T.,et al. A novel approach to unfold the heavily overlapped spectrum of a diatomic molecule: Monte Carlo random walk routine[J]. JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA,2019,234:13-18.
APA	Xu, W. Q..,Liu, Y. W..,Xiong, T..,Huang, X. C..,Wang, S. X..,...&Zhu, L. F..(2019).A novel approach to unfold the heavily overlapped spectrum of a diatomic molecule: Monte Carlo random walk routine.JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA,234,13-18.
MLA	Xu, W. Q.,et al."A novel approach to unfold the heavily overlapped spectrum of a diatomic molecule: Monte Carlo random walk routine".JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA 234(2019):13-18.