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
  • [21] Vibrational mode frequencies of silica species in SiO2-H2O liquids and glasses from ab initio molecular dynamics
    Spiekermann, Georg
    Steele-MacInnis, Matthew
    Schmidt, Christian
    Jahn, Sandro
    JOURNAL OF CHEMICAL PHYSICS, 2012, 136 (15):
  • [22] Vibrational spectra and anharmonicity of H2O, D2O and HOD in dilute solutions
    Burneau, A.
    Corset, J.
    CHEMICAL PHYSICS LETTERS, 1971, 9 (02) : 99 - 102
  • [23] Adsorption, desorption, and clustering of H2O on Pt(111)
    Daschbach, JL
    Peden, BM
    Smith, RS
    Kay, BD
    JOURNAL OF CHEMICAL PHYSICS, 2004, 120 (03): : 1516 - 1523
  • [24] Ab Initio study of the structure, cooperativity and vibrational properties of the H2O:(HCl)2 hydrogen bonded complex
    Kreissler, M
    Lavialle, L
    Boggio-Pasqua, M
    Hannachi, Y
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1998, 452 : 55 - 66
  • [25] Vibrational spectrum of condensed H2O in hydrogen-bonding environment: an ab initio simulation study
    Sun, Yan-Yun
    Liu, Fu-Sheng
    Xu, Li-Hua
    Liu, Qi-Jun
    Ma, Xiao-Juan
    Cai, Ling-Cang
    MOLECULAR PHYSICS, 2015, 113 (01) : 63 - 68
  • [26] THE VIBRATIONAL ANALYSIS OF PYRIDOXINE AND ITS H2O CLUSTERS BY AB-INITIO DENSITY FUNCTIONAL METHOD
    Bulbul, Berna Atak
    Akyuz, Sevim
    SIGMA JOURNAL OF ENGINEERING AND NATURAL SCIENCES-SIGMA MUHENDISLIK VE FEN BILIMLERI DERGISI, 2015, 6 (01): : 139 - 147
  • [27] 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)
  • [28] Ab Initio Path Integral Simulation of AgOH(H2O)
    Koizumi, Akihito
    Suzuki, Kimichi
    Shiga, Motoyuki
    Tachikawa, Masanori
    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2012, 112 (01) : 136 - 139
  • [29] Ab initio molecular dynamics simulations of the O2/Pt(111) interaction
    Gross, Axel
    CATALYSIS TODAY, 2016, 260 : 60 - 65
  • [30] Ab initio calculation of the ro-vibrational spectrum of H2F+
    Kyuberis, Aleksandra A.
    Lodi, Lorenzo
    Zobov, Nikolai F.
    Polyansky, Oleg L.
    JOURNAL OF MOLECULAR SPECTROSCOPY, 2015, 316 : 38 - 44