MOLECULAR-DYNAMICS SIMULATION AND VIBRATIONAL SPECTROSCOPY OF MOLECULES .1. A METHOD OF INTERNAL COORDINATE CORRELATION FOR BAND ASSIGNMENT

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	MOLECULAR-DYNAMICS SIMULATION AND VIBRATIONAL SPECTROSCOPY OF MOLECULES .1. A METHOD OF INTERNAL COORDINATE CORRELATION FOR BAND ASSIGNMENT
	YANG, XZ
刊名	SCIENCE IN CHINA SERIES B-CHEMISTRY LIFE SCIENCES & EARTH SCIENCES
	1995-10-01
卷号	38 期号:10 页码:1180-1186
关键词	Molecular Dynamics Molecular Simulation Internal Coordinate Correlation Vibrational Spectroscopy Band Assignment
ISSN号	1001-652X
英文摘要	A method of simulation of vibrational spectra by using the ''internal coordinate correlation'' based on molecular dynamics algorithms and auto-correlation function has been developed. The internal coordinates, such as bond stretching bond angle bending, out-of-plane bending and torsion, are treated as the dynamic variables to obtain a density spectrum or the ''internal coordinate correlation'' spectrum The advantages of this method are as follows: i) it is easier to assign vibration modes for the density spectra; ii) it simply connects the Fourier transformed ''internal coordinate correlation'' function to the eigenvectors in normal coordinate analysis; iii) it is a basis for simulating IR and Raman active spectra of a large molecular system.
语种	英语
出版者	PERGAMON-ELSEVIER SCIENCE LTD
WOS记录号	WOS:A1995TH03000005
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/44235]
专题	中国科学院化学研究所
通讯作者	YANG, XZ
推荐引用方式 GB/T 7714	YANG, XZ. MOLECULAR-DYNAMICS SIMULATION AND VIBRATIONAL SPECTROSCOPY OF MOLECULES .1. A METHOD OF INTERNAL COORDINATE CORRELATION FOR BAND ASSIGNMENT[J]. SCIENCE IN CHINA SERIES B-CHEMISTRY LIFE SCIENCES & EARTH SCIENCES,1995,38(10):1180-1186.
APA	YANG, XZ.(1995).MOLECULAR-DYNAMICS SIMULATION AND VIBRATIONAL SPECTROSCOPY OF MOLECULES .1. A METHOD OF INTERNAL COORDINATE CORRELATION FOR BAND ASSIGNMENT.SCIENCE IN CHINA SERIES B-CHEMISTRY LIFE SCIENCES & EARTH SCIENCES,38(10),1180-1186.
MLA	YANG, XZ."MOLECULAR-DYNAMICS SIMULATION AND VIBRATIONAL SPECTROSCOPY OF MOLECULES .1. A METHOD OF INTERNAL COORDINATE CORRELATION FOR BAND ASSIGNMENT".SCIENCE IN CHINA SERIES B-CHEMISTRY LIFE SCIENCES & EARTH SCIENCES 38.10(1995):1180-1186.