A FULLY 3-DIMENSIONAL FINITE-ELEMENT METHOD CALCULATION FOR THE VIBRATIONAL LEVELS OF H2O AND D2O

被引：6
|
作者：
NETO, JJS [1 ]
LINDERBERG, J [1 ]
机构：
[1] AARHUS UNIV, DEPT CHEM, DK-8000 AARHUS, DENMARK
来源：
JOURNAL OF COMPUTATIONAL CHEMISTRY | 1991年 / 12卷 / 10期
关键词：
D O I：
10.1002/jcc.540121011
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
A finite element method approach for solving the three-dimensional Schrodinger equation expressed in hyperspherical coordinates is applied to the calculation of rovibrational states of H2O and D2O. Comparisons to experimental values and other theoretical calculations are offered.
引用
收藏
页码：1237 / 1242
页数：6
相关论文
共 50 条
  • [41] NEUTRON AGE IN MIXTURES OF D2O AND H2O
    WADE, JW
    NUCLEAR SCIENCE AND ENGINEERING, 1958, 4 (01) : 12 - 24
  • [42] A Sensor for Trace H2O Detection in D2O
    Dunning, Samuel G.
    Nunez, Ana J.
    Moore, Matthew D.
    Steiner, Alexander
    Lynch, Vincent M.
    Sessler, Jonathan L.
    Holliday, Bradley J.
    Humphrey, Simon M.
    CHEM, 2017, 2 (04): : 579 - 589
  • [43] A New Method for D2O/H2O Exchange in Infrared Spectroscopy of Proteins
    Malferrari, Marco
    Venturoli, Giovanni
    Francia, Francesco
    Mezzetti, Alberto
    SPECTROSCOPY-AN INTERNATIONAL JOURNAL, 2012, 27 (5-6): : 337 - 342
  • [44] Communication: Rigorous calculation of dissociation energies (D0) of the water trimer, (H2O)3 and (D2O)3
    Wang, Yimin
    Bowman, Joel M.
    JOURNAL OF CHEMICAL PHYSICS, 2011, 135 (13):
  • [45] RED LUMINESCENCE FROM THERMALLY EXCITED VIBRATIONAL OVERTONES IN H2O AND D2O VAPOR
    QUICKENDEN, TI
    VERNON, CF
    JOURNAL OF PHYSICAL CHEMISTRY, 1989, 93 (18): : 6682 - 6686
  • [46] MEASUREMENT OF MOLECULAR G VALUES IN H2O AND D2O AND HYPERFINE STRUCTURE IN H2O
    KUKOLICH, SG
    JOURNAL OF CHEMICAL PHYSICS, 1969, 50 (09): : 3751 - +
  • [47] RADIATIVE AND RADIATIONLESS TRANSITIONS IN SOLUTIONS OF RARE EARTH IONS - VIBRATIONAL COUPLING OF H2O AND D2O TO ELECTRONIC LEVELS OF GD3+
    HAAS, Y
    STEIN, G
    CHEMISTRY AND PHYSICS OF LIPIDS, 1971, 11 (01) : 143 - &
  • [48] Anharmonic RRKM Calculation for the Dissociation of (H2O)2H+ and Its Deuterated Species (D2O)2D+
    Song, Di
    Su, Hongmei
    Kong, Fan-ao
    Lin, Sheng-Hsien
    JOURNAL OF PHYSICAL CHEMISTRY A, 2010, 114 (37): : 10217 - 10224
  • [49] RAMAN FREQUENCY AND INTENSITY STUDIES OF LIQUID H2O, (H2O)-O-18 AND D2O
    BROOKER, MH
    HANCOCK, G
    RICE, BC
    SHAPTER, J
    JOURNAL OF RAMAN SPECTROSCOPY, 1989, 20 (10) : 683 - 694
  • [50] Photodissociation of H2O and D2O below 132 nm
    Zanganeh, A.H.
    Fillion, J.H.
    Ruiz, J.
    Castillejo, M.
    Lemaire, J.L.
    Shafizadeh, N.
    Rostas, F.
    2000, American Inst of Physics, Woodbury, NY, USA (112):
12345