Ab initio STUDY IN RELATIVISTIC EFFECTIVE POTENTIALS——THE ELECTRONIC STRUCTURE OF KX~-(X=Cl,Br,I)

被引：0
|
作者：
马忠新
戴树珊
机构：
[1] Department of Chemistry
[2] Kunming
[3] Yunnan University
来源：
Science Bulletin | 1989年 / 06期
基金：
中国国家自然科学基金;
关键词：
REP; ab initio; alkali halide; anion;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
Anions of alkali halides have special properties and interesting electronic structures, and thus provide a useful model for the study of the interaction between an electron and a strongly polarized closed shell molecule. Lykke et al. studied the interaction by "electrostatic model", and got the result that the electron is attached
引用
收藏
页码：468 / 470
页数：3
相关论文
共 50 条
  • [31] Ab initio and DFT study of the electronic state, geometry and harmonic frequencies of OBBO•••••HX (X = F, Cl, Br) intermolecular complexes
    Husain, Mudassir M.
    Saxena, Vibha
    Tandon, H. C.
    [J]. JOURNAL OF THE INDIAN CHEMICAL SOCIETY, 2010, 87 (08) : 927 - 932
  • [32] Ab initio calculation of the structure and optical properties of lead oxyhalides Pb3O2X2 (X = Cl, Br, I)
    D. O. Zakiryanov
    V. A. Chernyshev
    I. D. Zakiryanova
    T. V. Yaroslavtseva
    [J]. Physics of the Solid State, 2017, 59 : 710 - 721
  • [33] Ab initio calculation of the structure and optical properties of lead oxyhalides Pb3O2 X 2 (X = Cl, Br, I)
    Zakiryanov, D. O.
    Chernyshev, V. A.
    Zakiryanova, I. D.
    Yaroslavtseva, T. V.
    [J]. PHYSICS OF THE SOLID STATE, 2017, 59 (04) : 710 - 721
  • [34] Chemically accurate thermochemistry of cadmium: An ab initio study of Cd+XY (X = H, O, Cl, Br; Y=Cl, Br)
    Shepler, Benjamin C.
    Peterson, Kirk A.
    [J]. JOURNAL OF PHYSICAL CHEMISTRY A, 2006, 110 (44): : 12321 - 12329
  • [35] Ab-initio study of XBO (X = H, F, Cl, and Br) species in interstellar space
    Syed, Rabia
    Guha, Sujata
    [J]. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2013, 246
  • [36] Elastic Constants and Related Properties of Compressed Rocksalt CuX (X = Cl, Br): Ab Initio Study
    Bioud, Nadhira
    Sun, Xiao-Wei
    Bouarissa, Nadir
    Daoud, Salah
    [J]. ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES, 2018, 73 (08): : 767 - 773
  • [37] Ab initio design of CsSn(XxY1-x)3 (X and Y = Cl, Br, and I) perovskites for photovoltaics
    Deb, Arpan Krishna
    Kumar, Vijay
    [J]. AIP ADVANCES, 2015, 5 (07):
  • [38] Structure, force fields, and vibrational spectra of molybdenum and tungsten hexafluoride molecules:: An ab initio study with the use of relativistic effective core potentials
    Sliznev, VV
    Solomonik, VG
    [J]. RUSSIAN JOURNAL OF INORGANIC CHEMISTRY, 2000, 45 (07) : 1060 - 1062
  • [39] AB-INITIO CALCULATIONS OF DIRHENIUM COMPLEXES USING RELATIVISTIC EFFECTIVE CORE POTENTIALS
    BLAUDEAU, JP
    ROSS, RB
    PITZER, RM
    MOUGENOT, P
    BENARD, M
    [J]. JOURNAL OF PHYSICAL CHEMISTRY, 1994, 98 (29): : 7123 - 7127
  • [40] Ab initio study of structural, elastic, and high-pressure properties of rubidium halides RbX (X = F, Cl, Br and I)
    Haddadi, K.
    Bouhemadou, A.
    Louail, L.
    Maouche, D.
    [J]. PHASE TRANSITIONS, 2009, 82 (03) : 266 - 279
12345