Acta Phys. -Chim. Sin.
Acta Phys. -Chim. Sin.
2004 Vol. 20, No. 08
Published online: 2004-08-15
Global Geometry Optimization of Water Clusters Using Fast Hybrid Global Optimization Algorithm
Cao Yi-Lin;Wang Yan-Song
By combining the genetic algorithm, fast simulated annealing and conjugated gradient algorithm, a novel global optimizat...
2004, 20 (08): 785-789.
Study on Al
-modified LiMn2O4 Prepared by Heterogeneous Nucleation
Wang Zhi-Xing;Xing Zhi-Jun;Li Xin-Hai;Guo Hua-Jun;Peng Wen-Jie
The spinel LiMn2O4 synthesized by the method of solid-state reaction was modified with aluminum oxide through the hetero...
2004, 20 (08): 790-794.
The Codeposition Mechanism and Function of Oil-containing Microcapsule Composite Copper Coating
Zhu Li-Qun;Zhang Wei
Function of the composite copper coating containing lubricating oil microcapsules was discussed with codeposition mechan...
2004, 20 (08): 795-800.
Kinetics and Mechanism of Iridium (III) Catalyzed Oxidation of Isobutyl Alcohol by Cerium(IV) in Aqueous Sulphuric Acid Medium
Song Wen-Yu;Li Hong-Bian;Liu Hong-Mei
The kinetics of iridium(III) catalyzed oxidation of isobutyl alcohol by cerium(III) in aqueous sulphuric acid medium has...
2004, 20 (08): 801-805.
Theoretical Study on Molecular Nonlinear Optical Properties of Hemicyanine Derivatives
Li Hai-Peng;Han Kui;Wang Qun
This paper presents the results of calculations on the first hyperpolarizability and molecular frontier orbital properti...
2004, 20 (08): 806-810.
Dissipative Particle Dynamics Simulation on the Block Polymer in Aqueous Solution
Yuan Shi-Ling;Wu Rui;Cai Zheng-Ting
The mesoscopic phase separation of block polymers, Pluronic 64(PL64)and Pluronic 25R4 (25R4), was investigated by dissip...
2004, 20 (08): 811-815.
Surface Activity and Micellization of LSmn in Aqueous Solution
Wang Zheng-Wu;Li Ying;Li Gan-Zuo;Gu Ming-Yan
In order to investigate the surfactivity of the linear dodecyl polyoxyethylene polyoxypropylene ether series (LSmn), the...
2004, 20 (08): 816-820.
A New Descriptor of Amino Acids and Its Application in Peptide QSAR
Mei Hu;Zhou Yuan;Sun Li-Li;Li Zhi-Liang
Quantitative structure-activity relationships (QSARs) are essential to optimize the structure to give desired biological...
2004, 20 (08): 821-825.
DFT Studies on Reaction Mechanism of the Double Bond Isomerization of Butene Catalyzed by 1-ethyl-3-methyl-lmidazolium of the Ionic Liquid
Pu Min;Liu Kun-Hui;Li Hui-Ying;Chen Biao-Hua
The geometries of reactant, product and transition state for the title reaction have been optimized using density functi...
2004, 20 (08): 826-830.
Thermodynamics of Mixed Electrolytes in Mixed Solvents of Fructose and Water
Wang Qin-Ping;Zhang Chun-Li;Zhou Li-Hua;Chen Hong-Tao;Chen Shu-Sen;Lü Dian-Zhen
Sugars are not only biologically important compounds but also typical nonelectrolyte with hydrophilic hydroxyl group, wh...
2004, 20 (08): 831-836.
A Study on Interactions between
-cyclodextrin and a Series of New Kind of Surfactants in Aqueous Solutions by Microcalorimetry
Wang Shi-Bing;Song Ming-Zhi;Wei Xi-Lian;Yin Bao-Lin;Sun De-Zhi
The interactions between α-cyclodextrin (α-CD) and 3-alkoxyl-2-hydroxypropyl trimethyl ammonium bromides (CnNBr), new su...
2004, 20 (08): 837-842.
Synthesis and Gas Sensitive Properties of Mixed-Ligand Complex Ni(mnt)(bipyO
) with Big Conjugate System
Fu Tie-Xiang;Tao Jun;Li Dan
A mixed-ligand complex Ni(mnt)(bipyO2) with large conjugate system was synthesized by reaction of bipyO2(2,2′-bipyridine...
2004, 20 (08): 843-848.
Photoelectrochemical Studies of the TiO
Nanocrystalline Electrode Sensitized by Novel Cyanine Dye
Guo Jia-Hao;He Xiao-Ying;Guo Min;Cai Sheng-Min;Chen Xiu-Ying;Peng Xiao-Jun
The photoelectrochemical behaviors of the TiO2 nanocrystalline electrode sensitized by Cy5 (N-carboxylbenzyl-3,3-dimethy...
2004, 20 (08): 849-853.
Physicochemical and Catalytic Properties of ZSM-5/Y Composite Zeolites Dealuminated by the Steaming
Chen Hong-Lin;Shen Bao-Jian;Pan Hui-Fang
ZSM-5/Y composite zeolite, a new composite material synthesized in situ from NaY gel, was dealuminated by hydrothermal t...
2004, 20 (08): 854-859.
A CCSD-LRT Study of the Electronic States of InI
Dai Jun;Lin Mei-Rong;Yang Xin-Zheng;Zhang Bao-Zheng
The electronic states of InI molecule are computed using the coupled-cluster single- and double-linear response theory (...
2004, 20 (08): 860-863.
A Study on the Interaction between Ofloxacin and Bovine Lactoferrin by Fluorescence Spectrophotometry
Shang Zhi-Cai;Fan Cheng-Ping;Guo Ming;Yu Qing-Sen
The binding reaction between ofloxacin and bovine lactoferrin(BLf) was studied by fluorescence spectra in dilute aqueous...
2004, 20 (08): 864-867.
The Interface Properties of Potassium Titanate Whiskers
Chen Wei-Ping;Feng Xin;Wang Chang-Song;Sun Sheng-Hua;Lu Xiao-Hua
This paper investigated a method of modifying potassium titanate whiskers (K2O•6TiO2) to obtain polymethyl methacr...
2004, 20 (08): 868-870.
Electrochemical Oxidation for the Degradation of Organic Pollutants on a Novel PbO
Zhou Ming-Hua;Dai Qi-Zhou;Lei Le-Cheng;Wu Zu-Cheng;Ma Chun-An;Wang Da-Hui
A novel lead dioxide anode modified by fluorine and characterized by X-ray diffraction (XRD) and SEM, was applied to the...
2004, 20 (08): 871-876.
Quantum Chemical Calculation of the Excited State Potential Energy Surface of H
Using the CASSCF Method
Wang Jun;Guo Ying-Chun;Yang Xiao-Hua;Wu Sheng-Hai;Liu Yu-Yan;Chen Yang-Qin
The excited potential surface of H2O＋ is calculated using CASSCF method with Gaussian98 program, and then fitted to an a...
2004, 20 (08): 877-881.
Interphase Analysis of Adhesion Bonded Aluminum Sheet/polypropylene and Maleic Anhydride Grafted Polypropylene by XPS
Chen Ming-An;Zhang Xin-Ming;Xie Xuan
Interphases at the adhesion bonded interfaces between aluminum sheet and polypropylene(PP)/and PP blended with maleic an...
2004, 20 (08): 882-886.
Study on the Interaction Strength of La
Chen Ting-Ting;Huang Xiao-Hua;Du Jiang-Yan;Feng Yu-Ying;Liu Chang-Peng;Xing Wei;Lu Tian-Hong
The interaction of La3＋ or Eu3＋ with MP-8 was studied and the interaction strength of La3＋ or Eu3＋ with MP-8 was compare...
2004, 20 (08): 887-891.
The Electronic States of Ordered Thin Film of Perylene on Ag (110)
Huang Han;Yan Xin-Cheng;Mao Hong-Ying;Chen Qiao;Qian Hui-Qin;Zhang Jian-Hua;Li Hai-Yang;He Pi-Mo;Bao Shi-Ning
The growth of perylene on Ag (110) has been studied by the ultraviolet photoemission spectroscopy (UPS) measurements and...
2004, 20 (08): 892-896.