Study of the structure and stability of aqua ions La(H2O)n3+ (n=8, 9) by ab initio methods

被引:2
|
作者
Buz'ko, V. Yu. [1 ]
Sukhno, I. V. [1 ]
Buz'ko, M. B. [1 ]
Polushin, A. A. [1 ]
Panyushkin, V. T. [1 ]
机构
[1] Kuban State Univ, Krasnodar 350640, Russia
基金
俄罗斯基础研究基金会;
关键词
D O I
10.1134/S0036023608080172
中图分类号
O61 [无机化学];
学科分类号
070301 ; 081704 ;
摘要
The structural and energetic characteristics of aqua ions La(H2O)(8)(3+) and La(H2O)(9)(3+). have been calculated by the ab initio RHF and MP2 methods with the use of different quasi-relativistic effective core potentials for the lanthanum atom.
引用
收藏
页码:1249 / 1255
页数:7
相关论文
共 50 条
  • [21] Ab initio study of the structure and stability of ThFn(4−n)+ complexes (n = 1–8)
    V. Yu. Buz’ko
    Kh. B. Kushkhov
    M. B. Buz’ko
    Russian Journal of Inorganic Chemistry, 2010, 55 : 395 - 400
  • [22] Ab Initio Investigation of Water Clusters (H2O)n (n=2-34)
    Qian, Ping
    Song, Wei
    Lu, Linan
    Yang, Zhongzhi
    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2010, 110 (10) : 1923 - 1937
  • [23] Ab initio electron correlated studies on the intracluster reaction of NO+(H2O)n → H3O+(H2O)n-2 (HONO) (n=4 and 5)
    Asada, Toshio
    Nagaoka, Masataka
    Koseki, Shiro
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2011, 13 (04) : 1590 - 1596
  • [24] Ab initio molecular orbital study of the N(2D)+H2O reaction
    Kurosaki, Y
    Takayanagi, T
    JOURNAL OF PHYSICAL CHEMISTRY A, 1999, 103 (03): : 436 - 442
  • [25] High level ab initio MO study an the H2O interacting with N2
    Zhang, Y
    Wang, YB
    Sun, ZM
    Tian, AM
    CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE, 2000, 21 (01): : 99 - 104
  • [26] Structures, energetics, and spectra of OH-(H2O)n and SH-(H2O)n clusters, n=1-5:: Ab initio study
    Masamura, M
    JOURNAL OF CHEMICAL PHYSICS, 2002, 117 (11): : 5257 - 5263
  • [27] Microsolvation and hydration enthalpies of CaS2O3(H2O)n (n=0-19) and S2O32-(H2O)n (n=0-16): an ab initio study
    Rosas-Garcia, Victor M.
    del Carmen Saenz-Tavera, Isabel
    del Rosario Rojas-Unda, Maria
    JOURNAL OF MOLECULAR MODELING, 2015, 21 (04) : 1 - 9
  • [28] Ab initio study of the structure and stability of LaCln 3-n) plus complexes (n=1-8)
    Buz'ko, V. Yu.
    Kushkhov, Kh. B.
    Buz'ko, M. B.
    Panyushkin, V. T.
    RUSSIAN JOURNAL OF INORGANIC CHEMISTRY, 2008, 53 (11) : 1778 - 1783
  • [29] Relativistic density functional investigation of Pu(H2O)n3+ clusters
    Blaudeau, JP
    Zygmunt, SA
    Curtiss, LA
    Reed, DT
    Bursten, BE
    CHEMICAL PHYSICS LETTERS, 1999, 310 (3-4) : 347 - 354
  • [30] Ab initio molecular orbital study on the structures and energetics of CH3OH2+ (H2O)n and CH3SH2+ (H2O)n in the gas phase
    Masamura, M
    JOURNAL OF COMPUTATIONAL CHEMISTRY, 2001, 22 (01) : 125 - 131