光谱学与光谱分析 |
|
|
|
|
|
Quantum Chemistry ab initio Calculation Study on Microstructure and Raman Spectra of Phosphosilicates |
WANG Lei, YOU Jing-lin*, WANG Yuan-yuan |
Shanghai Key Laboratory of Modern Metallurgy & Materials Processing, Shanghai University, Shanghai 200072, China |
|
|
Abstract Quantum chemistry ab initio calculation was applied to study the hyperfine structure of ternary alkali phosphosilicates. Restricted Hartree-Fock method (RHF) with the basis sets of 6-31G(d) was employed to optimize geometric structure and calculate Raman spectra of a series of phosphosilicates model cluster structural units. Stress index of tetrahedron (SIT) was introduced to describe and classify the microstructure of ternary alkali phosphosilicates in order to investigate the effect of phosphorus-oxygen tetrahedron on the micro-environment of silicon-oxygen tetrahedron. It was suggested that the calculated vibrational wavenumbers of symmetric stretching vibration of non-bridging oxygen (NBO) depend not only on the species of the silicon-oxygen tetrahedron, which was called primary structure units, but also on the linkage of the neighboring tetrahedron and ring types. The phosphorus-oxygen tetrahedron exhibits regulative ability of bond angle and conductive ability of stress, so that the vibrational wavenumbers of silicon-oxygen tetrahedron are insensitive to the bond angle. It demonstrated that vibrational wavenumbers of NBO stretching vibration in the high frequency range show linear relationship with the value of SIT.
|
Received: 2010-02-16
Accepted: 2010-05-18
|
|
Corresponding Authors:
YOU Jing-lin
E-mail: jlyou@staff.shu.edu.cn
|
|
[1] Tajima K, Ohashi M, Shiraki K, et al. J. Lightwave Technol., 1992, 10: 1532. [2] Kashyap R. Opt. Fiber Technol., 1994, 1: 17. [3] Dianov E M, Grekov M V, Bufetov I A, et al. Electorn. Lett.,1997, 33: 1542. [4] Grubb S G, Gannon P. Optical Society of America Technical Digest, 1991, 4: 7. [5] Dianov E M, Bubnov M M, Gurianov A N, et al. European Conference on Optical Communications (ECOC2000), 2000, 3: 135. [6] Gaponstev V P, Mtisin S M, Isineev A A, et al. Opt. & Laser Technol., 1989, 14(4): 188. [7] MO Xuan-xue(莫宣学). Geological Science and Technology Information(地质科技情报), 1985, 2: 21. [8] SUN Qiang, ZHENG Hai-fei, XIE Hong-sen, et al(孙 樯, 郑海飞, 谢鸿森,等). Acta Petrologica Sinica(岩石学报), 2001, 17(2): 332. [9] Ferraudi G, Arguello G A, Ali H, et al. Photochem. Photobiol., 1988, 47(5): 657. [10] Dearden S J. J. Chem. Soe., Faraday Trans. I, 1986, 82: 1627. [11] LI Di-en,PENG Ming-sheng(李迪恩,彭明生). Chinese Science Bulletin(科学通报), 1997, 22(4): 2405. [12] Dianov E M, Koltashev V V, Plotnichenko V G, et al. Journal of Non-Crystalline Solids, 1999, 249: 29. [13] YOU Jing-lin, JIANG Guo-chang, XU Kuang-di. Journal of Non-Crystalline Solids, 2001, 282(1): 125. [14] Izumitani Tetsuro(泉谷彻郎). Exploitation of Optics and Laser Glass(光学玻璃与激光玻璃开发). Translated by YANG Shu-qing(杨淑清, 译). Beijing: Weapon Industry Press(北京: 兵器工业出版社), 1993. 162. [15] Plotnichenko V G, Sokolov V O, Koltashev V V, et al. Journal of Non-Crystalline Solids, 2002, 306: 209. [16] YOU Jing-lin, JIANG Guo-chang, HOU Huai-yu, et al. J. Raman Spectrosc., 2005, 36(3): 237. [17] WANG Yuan-yuan, YOU Jing-lin, JIANG Guo-chang(王媛媛,尤静林,蒋国昌). Chinese Journal of Inorganic Chemistry(无机化学学报), 2008, 24(5): 765.
|
[1] |
LI Jie, ZHOU Qu*, JIA Lu-fen, CUI Xiao-sen. Comparative Study on Detection Methods of Furfural in Transformer Oil Based on IR and Raman Spectroscopy[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2024, 44(01): 125-133. |
[2] |
WANG Fang-yuan1, 2, HAN Sen1, 2, YE Song1, 2, YIN Shan1, 2, LI Shu1, 2, WANG Xin-qiang1, 2*. A DFT Method to Study the Structure and Raman Spectra of Lignin
Monomer and Dimer[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2024, 44(01): 76-81. |
[3] |
XING Hai-bo1, ZHENG Bo-wen1, LI Xin-yue1, HUANG Bo-tao2, XIANG Xiao2, HU Xiao-jun1*. Colorimetric and SERS Dual-Channel Sensing Detection of Pyrene in
Water[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2024, 44(01): 95-102. |
[4] |
WANG Xin-qiang1, 3, CHU Pei-zhu1, 3, XIONG Wei2, 4, YE Song1, 3, GAN Yong-ying1, 3, ZHANG Wen-tao1, 3, LI Shu1, 3, WANG Fang-yuan1, 3*. Study on Monomer Simulation of Cellulose Raman Spectrum[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2024, 44(01): 164-168. |
[5] |
WANG Lan-hua1, 2, CHEN Yi-lin1*, FU Xue-hai1, JIAN Kuo3, YANG Tian-yu1, 2, ZHANG Bo1, 4, HONG Yong1, WANG Wen-feng1. Comparative Study on Maceral Composition and Raman Spectroscopy of Jet From Fushun City, Liaoning Province and Jimsar County, Xinjiang Province[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2024, 44(01): 292-300. |
[6] |
LI Wei1, TAN Feng2*, ZHANG Wei1, GAO Lu-si3, LI Jin-shan4. Application of Improved Random Frog Algorithm in Fast Identification of Soybean Varieties[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(12): 3763-3769. |
[7] |
WANG Zhi-qiang1, CHENG Yan-xin1, ZHANG Rui-ting1, MA Lin1, GAO Peng1, LIN Ke1, 2*. Rapid Detection and Analysis of Chinese Liquor Quality by Raman
Spectroscopy Combined With Fluorescence Background[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(12): 3770-3774. |
[8] |
LIU Hao-dong1, 2, JIANG Xi-quan1, 2, NIU Hao1, 2, LIU Yu-bo1, LI Hui2, LIU Yuan2, Wei Zhang2, LI Lu-yan1, CHEN Ting1,ZHAO Yan-jie1*,NI Jia-sheng2*. Quantitative Analysis of Ethanol Based on Laser Raman Spectroscopy Normalization Method[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(12): 3820-3825. |
[9] |
LU Wen-jing, FANG Ya-ping, LIN Tai-feng, WANG Hui-qin, ZHENG Da-wei, ZHANG Ping*. Rapid Identification of the Raman Phenotypes of Breast Cancer Cell
Derived Exosomes and the Relationship With Maternal Cells[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(12): 3840-3846. |
[10] |
LI Qi-chen1, 2, LI Min-zan1, 2*, YANG Wei2, 3, SUN Hong2, 3, ZHANG Yao1, 3. Quantitative Analysis of Water-Soluble Phosphorous Based on Raman
Spectroscopy[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(12): 3871-3876. |
[11] |
GUO He-yuanxi1, LI Li-jun1*, FENG Jun1, 2*, LIN Xin1, LI Rui1. A SERS-Aptsensor for Detection of Chloramphenicol Based on DNA Hybridization Indicator and Silver Nanorod Array Chip[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(11): 3445-3451. |
[12] |
ZHU Hua-dong1, 2, 3, ZHANG Si-qi1, 2, 3, TANG Chun-jie1, 2, 3. Research and Application of On-Line Analysis of CO2 and H2S in Natural Gas Feed Gas by Laser Raman Spectroscopy[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(11): 3551-3558. |
[13] |
LIU Jia-ru1, SHEN Gui-yun2, HE Jian-bin2, GUO Hong1*. Research on Materials and Technology of Pingyuan Princess Tomb of Liao Dynasty[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(11): 3469-3474. |
[14] |
LI Wen-wen1, 2, LONG Chang-jiang1, 2, 4*, LI Shan-jun1, 2, 3, 4, CHEN Hong1, 2, 4. Detection of Mixed Pesticide Residues of Prochloraz and Imazalil in
Citrus Epidermis by Surface Enhanced Raman Spectroscopy[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(10): 3052-3058. |
[15] |
ZHAO Ling-yi1, 2, YANG Xi3, WEI Yi4, YANG Rui-qin1, 2*, ZHAO Qian4, ZHANG Hong-wen4, CAI Wei-ping4. SERS Detection and Efficient Identification of Heroin and Its Metabolites Based on Au/SiO2 Composite Nanosphere Array[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(10): 3150-3157. |
|
|
|
|