Quantum Chemistry ab initio Calculation Study of Structure and Raman Spectra of Aluminosilicates

被引：0
|
作者：
You Jinglin [1 ]
Wang Yuanyuan [1 ]
Jiang Guochang [1 ]
Xie Jun [2 ]
Yu Xuehui [2 ]
Mo Xuanxue [2 ]
机构：
[1] Shanghai Univ, Sch Mat Sci & Engn, Shanghai 200072, Peoples R China
[2] China Univ Geosci, Sch Geosci & Resources, Beijing 100083, Peoples R China
来源：
XXII INTERNATIONAL CONFERENCE ON RAMAN SPECTROSCOPY | 2010年 / 1267卷
关键词：
D O I：
暂无
中图分类号：
O59 [应用物理学];
学科分类号：
摘要：
引用
收藏
页码：588 / +
页数：2
相关论文
共 50 条
  • [41] Ab initio study of phenyl benzoate: structure, conformational analysis, dipole moment, IR and Raman vibrational spectra
    Roman Wrzalik
    Katarzyna Merkel
    Antoni Kocot
    Journal of Molecular Modeling , 2003, 9 : 248 - 258
  • [42] Ab initio study of phenyl benzoate: structure, conformational analysis, dipole moment, IR and Raman vibrational spectra
    Wrzalik, R
    Merkel, K
    Kocot, A
    JOURNAL OF MOLECULAR MODELING, 2003, 9 (04) : 248 - 258
  • [43] Ab initio force field for aluminosilicates; Molecular dynamics simulation of the infrared spectra of zeolites
    Ermoshin, VA
    Smirnov, KS
    Bougeard, D
    JOURNAL OF MOLECULAR STRUCTURE, 1997, 410 : 371 - 374
  • [44] Ab initio force field for aluminosilicates; molecular dynamics simulation of the infrared spectra of zeolites
    Ermoshin, V. A.
    Smirnov, K. S.
    Bougeard, D.
    Journal of Molecular Structure, 410/4
  • [45] FULL AB-INITIO CALCULATION OF 2ND-ORDER RAMAN-SPECTRA OF SEMICONDUCTORS
    WINDL, W
    KARCH, K
    PAVONE, P
    SCHUTT, O
    STRAUCH, D
    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1995, 56 (06) : 787 - 790
  • [46] Calculation of the ionization potentials and electron affinities of bacteriochlorophyll and bacteriopheophytin via ab initio quantum chemistry
    Crystal, J
    Friesner, RA
    JOURNAL OF PHYSICAL CHEMISTRY A, 2000, 104 (11): : 2362 - 2366
  • [47] THE AB INITIO CALCULATION OF THE STRUCTURE AND STABILITY OF IRON
    Price, G. David
    Vocadlo, L.
    Alfe, D.
    Brodholt, J.
    Gillan, M. J.
    ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES, 1999, 55 : 99 - 99
  • [48] Ab initio Calculation of the Defect Structure of Ceria
    Martin, M.
    Zacherle, T.
    Schriever, A.
    De Souza, R. A.
    Grieshammer, S.
    SOLID OXIDE FUEL CELLS 13 (SOFC-XIII), 2013, 57 (01): : 2405 - 2410
  • [49] iSPECTRON: A simulation interface for linear and nonlinear spectra with ab-initio quantum chemistry software
    Segatta, Francesco
    Nenov, Artur
    Nascimento, Daniel R.
    Govind, Niranjan
    Mukamel, Shaul
    Garavelli, Marco
    JOURNAL OF COMPUTATIONAL CHEMISTRY, 2021, 42 (09) : 644 - 659
  • [50] Study on Raman Spectra and Fluorescence Spectra of Tb-Doped Aluminosilicates
    Zheng Bao-feng
    Yang Xiao-yun
    Min Chun-gang
    Cui Xiao-ying
    Dong Kun
    SPECTROSCOPY AND SPECTRAL ANALYSIS, 2019, 39 (08) : 2371 - 2376
12345