欢迎您！东篱公司
退出
-
申报数据库
-
立项数据库
-
成果数据库
-
项目获奖数据库
中文摘要：
用精密从头算方法研究了（H2O）11的9种低能异构体的性质，包括优化的几何结构、结合能、偶极矩和氢键个数等，并且得出了515-a是（H2O）11的全局最低能结构．同时，也用ABEEM／MM（atom bond electronegativity equalization method／molecular mechanics）模型研究了这些性质，与从头算的结果进行了比较，得到了相符合的结果．这显示了ABEEM／MM模型在描述中等大小的水分子团簇结构上是成功的．
英文摘要：
Global minimum of （H2O）11 obtained from five empirical water models （SPC/E, TIP3P, TIP4P, POL3 and TIM2-F） and the ab initio method are different and controversial. We studied properties of nine low-energy isomers of （H2O）11 with the accurate ab initio method. We calculated optimized geometrical structures, binding energies, the dipole moment of （H2O）11 and H-bond number and found that the 515-a structure was the global minimum of （H2O）11. We also studied the properties of （H2O）11 with the ABEEM/MM （atom bond electronegativity equalization method/ molecular mechanics） model and its results are in good agreement with those from the ab initio method. This work shows that the ABEEM/MM model is quite successful in describing medium-sized water cluster structures.
同期刊论文项目
同项目期刊论文
Theoretical investigation of the stereoselectivity of some Diels-Alder reactions involving cyclopent
Rapid Evaluation of the Binding Energies in Hydrogen-Bonded Amide–Thymine and Amide–Uracil Dimers in
Estimation on the Intramolecular 10-Membered Ring N-H center dot center dot center dot O=C Hydrogen-
ESTIMATION ON THE INTRAMOLECULAR 8-AND 12-MEMBERED RING N-H center dot center dot center dot O=C HYD
ABEEM sigma pi FLUCTUATING CHARGE FORCE FIELD APPLIED TO ALANINE DIPEPTIDE AND ALANINE DIPEPTIDE-WAT
Investigation of the Molecular Surface Area and Volume: Defined and Calculated by the Molecular Face
Theoretical studies on the hydration of formic acid by ab initio and ABEEM sigma pi fluctuating char
Investigation on the Individual Contributions of N-H center dot center dot center dot O=C and C-H ce
Theoretical studies of uracil-(H2O)(n) (n=1-7) clusters by ab initio and ABEEM sigma pi/MM fluctuati
Theoretical Analysis of Gas-Phase Front-Side Attack Identity S(N)2(C) and S(N)2(Si) Reactions with R
Molecular face - A novel molecular model showing both molecular spatial contour and frontier electro
MOLECULAR DYNAMICS STUDIES ON Fe2+, Co2+, AND Ni2+ AQUEOUS SOLUTIONS BASED ON ABEEM/MM FLUCTUATING C
Study on complexes of trypsin and its inhibitors by means of atom-bond electronegativity equalizatio
Modeling mechanisms of unusual benzene imine N6 adduct formation in carcinogenic reactions of arylni
期刊信息
位置：