北华大学学报：自然科学版2012，Vol.13Issue(6)：632-636,5.
水合碱金属离子Na＋（H2O）n和K＋（H2O）n（n=1～6）体系电荷分布的理论研究
Theoretical Study on Charge Distributions of Na+(H2O)n和K+(H2O)n(n=1~6)
摘要
Abstract
A high level quantum chemistry method and the atom-bond electronegativity equalization method(ABEEM) were employed to study Na+(H2O)n and K+(H2O)n(n=1-6) clusters.The geometries and the vibration frequency were calculated by MP2/6-31+ +G(d,p) method,and the energies were calculated with MP2/6-311+ +G(2d,2p) level.The ABEEM parameters of Na+ and K+ were determined on the basis of the charge distributions from HF/STO-3G method.The charge distributions of Na+(H2O)n and K+(H2O)n(n=1-6) from ABEEM are consistent with those of the beginning calculations.关键词
水合碱金属离子/量子化学计算/原子-键电负性均衡方法/电荷分布Key words
hydrated clusters of alkali metal cations/quantum chemical calculation/ABEEM/charge distribution分类
化学化工引用本文复制引用
宫利东,张娜,刘翠,杨忠志..水合碱金属离子Na＋（H2O）n和K＋（H2O）n（n=1～6）体系电荷分布的理论研究[J].北华大学学报：自然科学版,2012,13(6):632-636,5.基金项目
国家自然科学基金项目 （）
