北华大学学报：自然科学版
北華大學學報：自然科學版
북화대학학보：자연과학판
Journal of Beihua University(Natural Science)
2012年
6期
632-636
,共5页
宫利东%张娜%刘翠%杨忠志
宮利東%張娜%劉翠%楊忠誌
궁리동%장나%류취%양충지
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
水閤堿金屬離子%量子化學計算%原子-鍵電負性均衡方法%電荷分佈
수합감금속리자%양자화학계산%원자-건전부성균형방법%전하분포
hydrated clusters of alkali metal cations%quantum chemical calculation%ABEEM%charge distribution
应用量子化学方法和原子-键电负性均衡方法（ABEEM）对Na＋（H2O）n和K＋（H2O）n（n=1～6）体系进行研究.采用MP2/6-31＋＋G（d,p）方法进行几何构型的优化及频率的计算,在MP2/6-311＋＋G（2d,2p）方法下计算了能量.以HF/STO-3G所计算的体系电荷为基准,拟合确定了Na＋和K＋的ABEEM参数,应用其计算所得的Na＋（H2O）n和K＋（H2O）n（n=1～6）的电荷分布,与从头计算的结果一致.
應用量子化學方法和原子-鍵電負性均衡方法（ABEEM）對Na＋（H2O）n和K＋（H2O）n（n=1～6）體繫進行研究.採用MP2/6-31＋＋G（d,p）方法進行幾何構型的優化及頻率的計算,在MP2/6-311＋＋G（2d,2p）方法下計算瞭能量.以HF/STO-3G所計算的體繫電荷為基準,擬閤確定瞭Na＋和K＋的ABEEM參數,應用其計算所得的Na＋（H2O）n和K＋（H2O）n（n=1～6）的電荷分佈,與從頭計算的結果一緻.
응용양자화학방법화원자-건전부성균형방법（ABEEM）대Na＋（H2O）n화K＋（H2O）n（n=1～6）체계진행연구.채용MP2/6-31＋＋G（d,p）방법진행궤하구형적우화급빈솔적계산,재MP2/6-311＋＋G（2d,2p）방법하계산료능량.이HF/STO-3G소계산적체계전하위기준,의합학정료Na＋화K＋적ABEEM삼수,응용기계산소득적Na＋（H2O）n화K＋（H2O）n（n=1～6）적전하분포,여종두계산적결과일치.
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.
