Study of the structure and stability of aqua complexes Y(H2O) n3+ (n=1-10) 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
关键词
D O I
10.1134/S0036023606080146
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 complexes Y(H2O)(n)(3+) (n = 1-10) have been calculated by the ab initio RHF and MP2 methods.
引用
收藏
页码:1276 / 1282
页数:7
相关论文
共 42 条
[1]  
ABBASI A, 2005, IN PRESS CHEM EUR J
[2]   Hydrolysis of the heavy metal cations: Relativistic effects [J].
Barysz, M ;
Leszczynski, J ;
Bilewicz, A .
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2004, 6 (19) :4553-4557
[3]   AB-INITIO ENERGY-ADJUSTED PSEUDOPOTENTIALS FOR ELEMENTS OF GROUPS 13-17 [J].
BERGNER, A ;
DOLG, M ;
KUCHLE, W ;
STOLL, H ;
PREUSS, H .
MOLECULAR PHYSICS, 1993, 80 (06) :1431-1441
[4]  
Buz'ko VY, 2004, RUSS J INORG CHEM+, V49, P1613
[5]   X-ray diffraction and Raman spectroscopy investigations in concentrated aqueous solutions of yttrium and strontium nitrates [J].
Cabaço, MI ;
Marques, MID ;
Marques, MA ;
Gaspar, AM ;
de Almeida, ML .
JOURNAL OF MOLECULAR LIQUIDS, 2005, 117 (1-3) :69-76
[6]   LOCAL ORDER IN CONCENTRATED AQUEOUS-SOLUTIONS OF YTTRIUM CHLORIDE AND BROMIDE [J].
CABACO, MI ;
MARQUES, MA ;
MARQUES, MID ;
BUSHNELLWYE, G ;
COSTA, MM ;
DEALMEIDA, MJ ;
ANDRADE, LC .
JOURNAL OF PHYSICS-CONDENSED MATTER, 1995, 7 (38) :7409-7418
[7]   Calculation of the enthalpies of formation for transition metal complexes [J].
Cundari, TR ;
Leza, HAR ;
Grimes, T ;
Steyl, G ;
Waters, A ;
Wilson, AK .
CHEMICAL PHYSICS LETTERS, 2005, 401 (1-3) :58-61
[8]  
Day G, 2000, CHEM-EUR J, V6, P1078, DOI 10.1002/(SICI)1521-3765(20000317)6:6<1078::AID-CHEM1078>3.0.CO
[9]  
2-R
[10]  
DOLG M, 2000, MODERN METHODS ALGOR, P279