MOLECULAR-DYNAMICS SIMULATION AND VIBRATIONAL SPECTROSCOPY OF MOLECULES .1. A METHOD OF INTERNAL COORDINATE CORRELATION FOR BAND ASSIGNMENT
文献类型：期刊论文
| 作者 | YANG, XZ |
| 刊名 | SCIENCE IN CHINA SERIES B-CHEMISTRY LIFE SCIENCES & EARTH SCIENCES
 |
| 出版日期 | 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 |
| WOS记录号 | WOS:A1995TH03000005 |
| 出版者 | PERGAMON-ELSEVIER SCIENCE LTD |
| 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. |
入库方式： OAI收割
来源：化学研究所
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