北华大学学报（自然科学版）Issue(4)：440-444,5.DOI:10.11713/j.issn.1009-4822.2015.04.005
M（CH3 OH）1~4（M=Be2+/Mg2+/Ca2+）团簇的量子化学研究
Quantum Chemical Studies on M(CH3 OH) 1~4 (M=Be2+/Mg2+/Ca2+) Clusters
摘要
Abstract
The structures and energies of gas phase clusters,M(CH3OH)1~4(M=Be2+/Mg2+/Ca2+) were calculated by the quantum chemical method,B3LYP/6-311+G(d,p),and charge distribution was calculated by HF/STO-3G method. Results show that the most stable configuration of M( CH3 OH) n( M=Be2+/Mg2+/Ca2+) is the metal cation bind at oxygen atom of methanol. The order distance between metal cation with the oxygen atom,RM-O,is RCa-O>RMg-O>RBe-O,while the order of binding energy is Be2+>Mg2+>Ca2+. With the increasing ligand methanol number n,RM-O and the binding energy increases gradually,while the successive binding energy and the positive charge of metal cation reduces. For the same ligand number, Be2+ transfers the most charges to methanol, and Ca2+ transfers the least. For the atoms of methanol,the order of the positive charge is H(-HO)>H(-H3 C)>C>O.关键词
碱土金属离子/甲醇/量子化学计算/结合能/电荷分布Key words
alkaline earth metal ion/methanol clusters/quantum chemical calculation/binding energy/charge distribution分类
化学化工引用本文复制引用
宫利东,寇英杰,黄香溢,潘一鸣,张霖,刘翠,杨忠志..M（CH3 OH）1~4（M=Be2+/Mg2+/Ca2+）团簇的量子化学研究[J].北华大学学报（自然科学版）,2015,(4):440-444,5.基金项目
国家自然科学基金项目(21133005) （21133005）
辽宁省高等学校杰出青年学者成长计划(LJQ2013111) （LJQ2013111）
