水合氟离子团簇的结构、稳定性及光谱的第一性原理研究
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- 英文论文题名：Structures, Stabilities and Spectra Properties of F~-(H_2O)_n with n = 1-10 Clusters from Density Functional Theory
- 论文作者：石瑞丽 ; 李松 ; 王鹏举 ; 唐玲丽 ; 黄晓明 ; 苏艳 ; 赵纪军
- 英文论文作者：Ruili Shi ; Song Li ; Pengju Wang ; Lingli Tang ; Xiaoming Huang ; Yan Su ; Jijun Zhao ; Key Laboratory of Materials Modification by Laser ; Ion and Electron Beams ; Dalian University of Technology ; College of Science ; Dalian Nationalities University ; School of Ocean Science and Technology ; Dalian University of Technology ; Panjin Campus
- 年：2016
- 作者机构：三束材料改性重点实验室大连理工大学;大连民族大学理学院;大连理工大学盘锦校区海洋科学与技术学院;
- 论文关键词：水合氟离子 ; 团簇 ; 第一性原理 ; 遗传算法
- 会议召开时间：2016-07-01
- 会议录名称：中国化学会第30届学术年会摘要集-第四十分会：纳米体系理论与模拟
- 语种：中文
- 分类号：O641.1
- 学会代码：ZGHY
- 会议名称：中国化学会第30届学术年会-第四十分会 ; 纳米体系理论与模拟
- 会议地点：中国辽宁大连
- 主办单位：中国化学会
- 学会名称：中国化学会
- 页数：1
- 文件大小：213k
- 原文格式：D
- 会议级别：全国
摘要
作为地球最主要的化学组分,水对于所有的生命体都至关重要。水合氟离子团簇广泛存在于大气以及水溶液中,并在许多生物化学反应中扮演重要的角色。确定水合氟离子团簇的基态结构是一个非常具有挑战性的工作。本文采用综合遗传算法[1]结合第一性原理的方法系统地搜索了水合氟离子团簇F-(H_2O)_(1-10)的势能面,并得到了它们的基态结构。我们进而采用高精度的MP2方法和B97-D交换关联泛函结合aug-cc-p VDZ研究了水合氟离子团簇的几何结构、能量和谱学性质,并与实验值做对比~([2,3])。
As a major chemical constituent on the Earth's surface, water is crucial adjective to all life. Fluorine water clusters widely exist in atmosphere or aqueous solution and play a very important role for many chemical and biological reactions. Identifying the energy minima of fluorine water clusters is a challenging problem. We have implemented a comprehensive genetic algorithm(CGA) combined with density functional theory(DFT) to search the low energy structures of fluorine water clusters F-(H_2O)_n with n = 1-10. The geometric structures, energies and spectra of the F-(H_2O)_(1-10) clusters were investigated using DFT along with B97-D exchange-correlation functional as well as high-level ab initio MP2 method. The results were compared with the experimental ones.
As a major chemical constituent on the Earth's surface, water is crucial adjective to all life. Fluorine water clusters widely exist in atmosphere or aqueous solution and play a very important role for many chemical and biological reactions. Identifying the energy minima of fluorine water clusters is a challenging problem. We have implemented a comprehensive genetic algorithm(CGA) combined with density functional theory(DFT) to search the low energy structures of fluorine water clusters F-(H_2O)_n with n = 1-10. The geometric structures, energies and spectra of the F-(H_2O)_(1-10) clusters were investigated using DFT along with B97-D exchange-correlation functional as well as high-level ab initio MP2 method. The results were compared with the experimental ones.
引文
[1]Zhao,J.;Shi,R.;Sai,L.;Huang,X;Su,Y.Molecular Simulation 2016,1.
[2]Arshadi,M.;Yamdagni,R.;Kebarle,P.J Phys.Chem.1970,74:1475.
[3]Hiraoka,K.;Mizuse,S.;Yamabe,S.J Phys.Chem.1988,92:3943.
[2]Arshadi,M.;Yamdagni,R.;Kebarle,P.J Phys.Chem.1970,74:1475.
[3]Hiraoka,K.;Mizuse,S.;Yamabe,S.J Phys.Chem.1988,92:3943.