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水合碱金属离子Na^+(H_2O)_n和K^+(H_2O)_n(n=1～6)体系电荷分布的理论研究 被引量：7

Theoretical Study on Charge Distributions of Na^+(H_2O)_n和K^+(H_2O)_n(n=1～6)
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摘要 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. 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.
作者 宫利东 张娜 刘翠 杨忠志
机构地区 辽宁师范大学化学化工学院
出处 《北华大学学报（自然科学版）》 CAS 2012年第6期632-636,共5页 Journal of Beihua University（Natural Science）
基金 国家自然科学基金项目(21133005 20703022)
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 hydrated clusters of alkali metal cations quantum chemical calculation ABEEM charge distribution
分类号 O641 [理学—物理化学]
  • 相关文献

参考文献15

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二级参考文献38

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共引文献16

同被引文献42

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引证文献7

二级引证文献6

北华大学学报（自然科学版）
2012年 第6期

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