摘要
采用从头算分子动力学软件CPMD对64个水分子体系在330K温度下氢键成键情况进行了系统分析.结果表明:应用氢键的能量判别标准与几何判别标准存在明显的差别,因此,研究氢键特征时应该根据体系特点选择合适的氢键判别标准.
There are varieties of hydrogen bond criteria,A statistical analysis and comparison of the numbers of the hydrogen bonds obtained by using different criteria was performed upon a CPMD simulation for a system of 64 water molecules at 330 K.The analysis results show that there is obvious difference between the energy criterion of the hydrogen bond and the conventional geometric criteria of hydrogen bond in statistics,thus it should be chosen the appropriate hydrogen bond criterion according to characteristics of the system,when studying on the hydrogen bond characteristics.
出处
《分子科学学报》
CAS
CSCD
北大核心
2015年第6期497-501,共5页
Journal of Molecular Science
基金
国家自然科学基金资助项目(10975044)
唐山市科技局项目(131302111b)
唐山学院自然科学基金资助项目(13005B)
关键词
氢键
判别标准
分析
hydrogen bond
criterion
analysis
