Accurate ab initio quartic force field and vibrational frequencies for CH4 and isotopomers

被引：0
|
作者：
机构：
来源：
J Chem Phys | / 1卷 / 254期
关键词：
D O I：
暂无
中图分类号：
学科分类号：
摘要：
引用
收藏
相关论文
共 50 条
  • [41] Real time mixed quantum-classical dynamics with ab initio quartic force field: Application to molecular vibrational frequency analysis
    Miyachi, Hideaki
    Shigeta, Yasuteru
    Hirao, Kimihiko
    CHEMICAL PHYSICS LETTERS, 2006, 432 (4-6) : 585 - 590
  • [42] Uncertainties in scaling factors for ab initio vibrational frequencies
    Johnson, RD
    Irikura, KK
    Kacker, RN
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2005, 230 : U2903 - U2904
  • [43] Vibrational frequencies of proline and hydroxyproline - An ab initio study
    Tarakeshwar, P
    Manogaran, S
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1996, 365 (2-3): : 167 - 181
  • [44] Ab initio calculation of vibrational frequencies of AsO glass
    Rosli, Ahmad Nazrul
    Zabidi, Noriza Ahmad
    Abu Kassim, Hasan
    Shrivastava, Keshav N.
    JOURNAL OF NON-CRYSTALLINE SOLIDS, 2010, 356 (6-8) : 428 - 433
  • [45] Uncertainties in scaling factors for ab initio vibrational frequencies
    Irikura, KK
    Johnson, RD
    Kacker, RN
    JOURNAL OF PHYSICAL CHEMISTRY A, 2005, 109 (37): : 8430 - 8437
  • [46] Dimers and trimers of HF, H2O, NH3 and CH4 with N2. Ab initio studies on structures and vibrational frequencies
    Grein, Friedrich
    MOLECULAR PHYSICS, 2021, 119 (08)
  • [47] Reduced dimensionality quantum dynamics of the polyatomic reaction CH3 + CH4 → CH4 + CH3 on an ab initio surface
    Remmert, Sarah M.
    Banks, Simon T.
    Clary, David C.
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2009, 238
  • [48] An accurate quartic force field, fundamental frequencies, and binding energy for the high energy density material TdN4
    Lee, TJ
    Martin, JML
    CHEMICAL PHYSICS LETTERS, 2002, 357 (3-4) : 319 - 325
  • [49] Ab initio and DFT calculations for the structure and vibrational spectra of cyclopentene and its isotopomers
    Al-Saadi, Abdulaziz A.
    Laane, Jaan
    JOURNAL OF MOLECULAR STRUCTURE, 2007, 830 (1-3) : 46 - 57
  • [50] Force field and assignment of the vibrational spectra of quinoline and isoquinoline -: An ab initio study
    Bandyopadhyay, I
    Manogaran, S
    INDIAN JOURNAL OF CHEMISTRY SECTION A-INORGANIC BIO-INORGANIC PHYSICAL THEORETICAL & ANALYTICAL CHEMISTRY, 2000, 39 (1-3): : 189 - 195
12345