首页 | 本学科首页   官方微博 | 高级检索  
     检索      


Application of the ABEEM/MM model in studying the properties of the water clusters (H2O) n ( n =7?10)
Authors:Qian Ping  and Yang ZhongZhi
Institution:(1) Faculty of Chemistry and Chemical Engineering, Liaoning Normal University, Dalian, 116029, China
Abstract:ABEEM/MM model has been applied to compute the various properties characterizing water clusters (H2O) n (n = 7−10), such as optimized geometries, the hydrogen bonds number, cluster interaction energies, stabilities, ABEEM charge distributions, dipole moments, structural parameters, and so on, and to describe the transition reflected by the hexamer region from two-dimensional (from dimer to pentamer) to three-dimensional structures (for clusters larger than the hexamer). Supported by the National Natural Science Foundation of China (Grant No. 20373021)
Keywords:ABEEM/MM model  the atom-bond electronegativity equalization method  molecular mechanics  water clusters
本文献已被 万方数据 SpringerLink 等数据库收录!
设为首页 | 免责声明 | 关于勤云 | 加入收藏

Copyright©北京勤云科技发展有限公司  京ICP备09084417号