Geometric structures and properties of Mgm+Hen (m=1,2;n=1-10) clusters:: Ab initio studies

被引：15

作者：

Bu, XP ^{[1
]}

Zhong, CL ^{[1
]}

机构：

[1] Beijing Univ Chem Technol, Dept Chem Engn, Key Lab Bioproc Beijing, Beijing 100029, Peoples R China

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2005年 / 726卷 / 1-3期

基金：

中国国家自然科学基金; 高等学校博士学科点专项科研基金;

关键词：

ab initio calculations; Mg+Hen clusters; Mg2+Hen clusters; ion-atom interactions; stability; geometric parameters; frequency;

D O I：

10.1016/j.theochem.2005.04.008

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A systematic ab initio study to determine the geometric structures and physicochemical properties of Mg+ He, and Mg2+ He-n (n= 1-10) clusters is carried out at the level of MP2(full)/6-311 + G(3df, 3pd) in this work. The calculated results show that all the clusters concerned are stable. The growth of both Mg+Hen and Mg2+Hen clusters is implemented by adding helium atoms to the approximately spherical surface one by one but in different growth manners. The present work also shows that the first solvation shell around the magnesium ion core may be completed at n = 20 for Mg+Hen clusters and n = 9 for Mg2+ He-n clusters. (c) 2005 Elsevier B.V. All rights reserved.

引用

页码：99 / 105

页数：7

共 36 条

[1] A STUDY OF THE X-(2)SIGMA(+) AND A-(2)PI STATES OF MGAR+ AND MGKR+ [J].