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: 阿图什市| 兰西县| 肇州县| 延安市| 织金县| 石景山区| 隆昌县| 元朗区| 清水河县| 泰顺县| 贵港市| 汉源县| 墨竹工卡县| 开原市| 诏安县| 大悟县| 常宁市| 贡山| 竹北市| 大埔区| 自贡市| 夹江县| 晋江市| 龙井市| 淮南市| 肇州县| 高雄市| 襄城县| 汤原县| 荔波县| 义马市| 西盟| 凤山县| 厦门市| 河津市| 太保市| 汝城县| 南昌市| 隆化县| 景泰县| 海南省|