DFT study of the structural characteristics of the yttrium(3+) aqua ion

被引：8

作者：

Buzko, V. Yu. ^{[1
]}

Sukhno, I. V. ^{[1
]}

Polushin, A. A. ^{[1
]}

Panyushkin, V. T. ^{[1
]}

机构：

[1] Kuban State Univ, Krasnodar 350751, Russia

来源：

JOURNAL OF STRUCTURAL CHEMISTRY | 2006年 / 47卷 / 03期

基金：

俄罗斯基础研究基金会;

关键词：

yttrium; aqua ion; DFT; GGA; LSDA;

D O I：

10.1007/s10947-006-0316-6

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

Density functional theory (DFT) using SVWN5, B3LYP, B3P86, O3LYP, B3PW91, B1LYP, B971, MPW1PW91, PBE1PBE, BHandH, and BHandHLYP density functionals was employed to study the structural characteristics of the Y(H2O)(8)(3+) yttrium aqua ion. The nonlocal hybrid GGA functionals show worse predictive ability in structural calculations of the Y(H2O)(8)(3+) aqua ion compared to the relatively simple combined functional BHandH and to the simplest SVWN5 functional in LSDA theory.

引用

页码：413 / 419

页数：7

共 68 条

[1] Exchange functionals with improved long-range behavior and adiabatic connection methods without adjustable parameters:: The mPW and mPW1PW models [J].