Calculation of vibrational frequencies of H2O on Pt(111) including anharmonicity and coupling and directly from ab initio points

被引:0
|
作者
Manzhos, Sergei
Yamashita, Koichi
Carrington, Tucker
机构
[1] Univ Tokyo, Adv Sci & Technol Res Ctr, Tokyo, Japan
[2] Univ Tokyo, Dept Chem Syst Engn, Tokyo, Japan
[3] Queens Univ, Dept Chem, Kingston, ON K7L 3N6, Canada
关键词
D O I
暂无
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
220-PHYS
引用
收藏
页数:1
相关论文
共 50 条
  • [1] Calculating anharmonic vibrational frequencies of molecules adsorbed on surfaces directly from ab initio energies with a molecule-independent method: H2O on Pt(111)
    Manzhos, Sergei
    Carrington, Tucker, Jr.
    Yamashita, Koichi
    SURFACE SCIENCE, 2011, 605 (5-6) : 616 - 622
  • [2] Vibrational spectrum of brucite, Mg(OH)2:: a periodic ab initio quantum mechanical calculation including OH anharmonicity
    Pascale, F
    Tosoni, S
    Zicovich-Wilson, C
    Ugliengo, P
    Orlando, R
    Dovesi, R
    CHEMICAL PHYSICS LETTERS, 2004, 396 (4-6) : 308 - 315
  • [3] Electric field effects on the adsorption, charge transfer and vibrational state at metal electrodes:: A DFT study on H2O/Pt(111), (H2O)/Pt(100) and (H2O)2/Pt(111)
    Ohwaki, T
    Kamegai, K
    Yamashita, K
    BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN, 2001, 74 (06) : 1021 - 1029
  • [4] From monomers to ice -: new vibrational characteristics of H2O adsorbed on Pt(111)
    Jacobi, K
    Bedürftig, K
    Wang, Y
    Ertl, G
    SURFACE SCIENCE, 2001, 472 (1-2) : 9 - 20
  • [5] AB-INITIO CALCULATION OF DIPOLE-MOMENT FUNCTIONS - APPLICATION TO VIBRATIONAL BAND INTENSITIES OF H2O
    KJAERGAARD, HG
    HENRY, BR
    MOLECULAR PHYSICS, 1994, 83 (06) : 1099 - 1116
  • [6] AB-INITIO CALCULATION OF FORCE-FIELD AND VIBRATIONAL FREQUENCIES OF H2CNH
    BOTSCHWINA, P
    CHEMICAL PHYSICS LETTERS, 1974, 29 (04) : 580 - 584
  • [7] Ab initio potential energy surfaces and vibrational configuration interaction calculations of (H2O)2 and (H2O)3
    Wang, Yimin
    Bastiaan, J. Braams
    Bowman, Joel M.
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2008, 235
  • [8] Getting down to the Fundamentals of Hydrogen Bonding: Anharmonic Vibrational Frequencies of (HF)2 and (H2O)2 from Ab Initio Electronic Structure Computations
    Howard, J. Coleman
    Gray, Jessica L.
    Hardwick, Amanda J.
    Nguyen, Linh T.
    Tschumper, Gregory S.
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2014, 10 (12) : 5426 - 5435
  • [9] The investigation of adsorption and dissociation of H2O on Li2O (111) by ab initio theory
    Kong, Xianggang
    Yu, You
    Ma, Shenggui
    Gao, Tao
    Lu, Tiecheng
    Xiao, Chengjian
    Chen, Xiaojun
    Zhang, Chuanyu
    APPLIED SURFACE SCIENCE, 2017, 407 : 44 - 51
  • [10] Direct ab initio variational calculation of vibrational energies of the H2O•Cl- complex and resolution of experimental differences
    Irle, S
    Bowman, JM
    JOURNAL OF CHEMICAL PHYSICS, 2000, 113 (19): : 8401 - 8403