私密直播全婐app免费大渔直播,国产av成人无码免费视频,男女同房做爰全过程高潮,国产精品自产拍在线观看

當前位置:群英聚首 > 論文著作 > 正文
Theoretical study on the hydration of hydrogen peroxide in terms ofab initio method and atom-bond electronegativity equalization method fused into molecular mechanics
來源:于春陽助理研究員個人網站 發布日期:2014-03-23
作者:Chun-Yang Yu, Li-Dong Gong, Zhong-Zhi Yang*
關鍵字:ABEEM/MM model,ab initio calculation, hydrogen peroxide, water
論文來源:期刊
具體來源:Front. Chem. China, 6, 287–299, 2011.
發表時間:2011年
In this paper, the interaction between hydrogen peroxide (HP) and water were systemically studied by atom-bond electronegativity equalization method fused into molecular mechanics (ABEEM/MM) and ab initio method. The results show that the optimized geometries, interaction energies and dipole moments of hydrated HP clusters HP(H2O)n (n=1–6) calculated by ABEEM/MM model are fairly consistent with the MP2/aug-cc-pVTZ//MP2/aug-cc-pVDZ results. The ABEEM/MM results indicate that n= 4 is the transition state structure from 2D planar structure to 3D network structure. The variations of the average hydrogen bond length with the increasing number of water molecules given by ABEEM/MM model agree well with those of ab initio studies. Moreover, the radial distribution functions (RDFs) of water molecule around HP in HP aqueous solution have been analyzed in detail. It can be confirmed that HP is a good proton donor and poor proton acceptor in aqueous solution by analysis of the RDFs.
Copyright © 2005 Polymer.cn All rights reserved
中國聚合物網 版權所有
經營性網站備案信息

京公網安備11010502032929號

工商備案公示信息

京ICP證050801號

京ICP備12003651號

主站蜘蛛池模板: 丽水市| 肇东市| 双柏县| 西平县| 泽普县| 信阳市| 易门县| 墨江| 长葛市| 惠来县| 河北区| 北辰区| 镇坪县| 大安市| 长汀县| 谢通门县| 罗田县| 永顺县| 益阳市| 梁平县| 巫溪县| 禹州市| 曲阳县| 鄂尔多斯市| 保山市| 济阳县| 长兴县| 苍南县| 龙江县| 河间市| 隆德县| 梓潼县| 若尔盖县| 称多县| 兴仁县| 定南县| 兴业县| 武穴市| 晋州市| 甘洛县| 监利县|