Ab initio approaches for accurate predictions of lanthanide thermochemistry

被引:0
|
作者
Peterson, Charles [1 ]
Wilson, Angela [2 ]
机构
[1] Univ North Texas, Chem, Denton, TX USA
[2] Univ North Texas, Dept Chem 305070, Denton, TX USA
关键词
D O I
暂无
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
488
引用
收藏
页数:1
相关论文
共 50 条
  • [31] Ab initio study on the thermochemistry of vinyl radical and cation
    Glukhovtsev, M. N.
    Bach, R. D.
    Chemical Physics Letters, 286 (01):
  • [32] Response reactions: A mathematical well-defined way to obtain accurate thermochemistry from ab initio calculations
    Fishtik, I
    Datta, R
    Liebman, JF
    JOURNAL OF PHYSICAL CHEMISTRY A, 2003, 107 (05): : 695 - 705
  • [33] Ab initio study of the lanthanide and actinide contraction
    Kuchle, W
    Dolg, M
    Stoll, H
    JOURNAL OF PHYSICAL CHEMISTRY A, 1997, 101 (38): : 7128 - 7133
  • [34] Accurate ab Initio Spin Densities
    Boguslawski, Katharina
    Marti, Konrad H.
    Legeza, Oers
    Reiher, Markus
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2012, 8 (06) : 1970 - 1982
  • [35] AB INITIO PREDICTIONS FOR VERY SMALL IONS
    POSHUSTA, RD
    HAUGEN, JA
    ZETIK, DF
    JOURNAL OF CHEMICAL PHYSICS, 1969, 51 (08): : 3343 - &
  • [36] Halon thermochemistry: ab initio calculations of the enthalpies of formation of fluoroethanes
    Berry, RJ
    Ehlers, CJ
    Burgess, DR
    Zachariah, MR
    Nyden, MR
    Schwartz, M
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1998, 422 : 89 - 98
  • [37] Moderate-Cost Ab Initio Thermochemistry with Chemical Accuracy
    Ganyecz, Adam
    Kallay, Mihaly
    Csontos, Jozsef
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2017, 13 (09) : 4193 - 4204
  • [38] Ab initio spectroscopy and thermochemistry of diatomic platinum hydride, PtH
    Irikura, Karl K.
    JOURNAL OF CHEMICAL PHYSICS, 2023, 158 (17):
  • [39] Halon thermochemistry: Ab initio calculations of the enthalpies of formation of fluoromethanes
    Berry, R.J.
    Burgess, D.R.F.
    Nyden, M.R. Jr.
    Zachariah, M.R.
    Schwartz, M.
    Journal of Physical Chemistry, 1996, 100 (05):
  • [40] Accurate ab initio predictions of III-V direct-indirect band gap crossovers
    Nicklas, Jeremy W.
    Wilkins, John W.
    APPLIED PHYSICS LETTERS, 2010, 97 (09)