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Periodic tables of diatomic and triatomic molecules

第九届全国化学动力学会议

作者： Cao Wang Di Song fanao kong institute of chemistry,chinese academy of sciences, Beijing 100080 Wuhan institute of Physics and Mathematics,chinese academy of sciences, Wuhan 430071

＜正＞The dissociation of CH4+ irradiated by 800 nm femtosecond laser with different pulse widths of 60 fs, 90 fs, 120 fs, 150 fs and 180 fs has been investigated experimentally and theoretically. Observations show that the relative yield of the primary fragment ion CH3+ increases with increasing pulse width and tends to saturate

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来源： cnki会议评论

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Science China chemistry 2012年第6期55卷 618-625页

作者： kong fanao & WU WeiQiang Beijing National Laboratory for Molecular sciences, institute of chemistry, chinese academy of sciences, Beijing 100190, China 1. Beijing National Laboratory for Molecular sciences Institute of Chemistry Chinese Academy of Sciences Beijing 100190 China

The Mendeleev periodic table of atoms is one of the most important principles in natural science. However, there is shortage of analog for molecules. Here we propose two periodic tables, one for diatomic molecules and one for triatomic molecules. The form of the molecular periodic tables is analogous to that of Mendeleev periodic table of atoms. In the table, molecules are classified and arranged by their group number G, which is the number of valence electrons, and the periodic number P, which represents the size of the molecules. The basic molecular properties, including bond length, binding energy, force constant, ionization potential, spin multiplicity, chemical reactivity, and bond angle, change periodically within the tables. The periodicities of diatomic and triatomic molecules are thus revealed. We also demonstrate that the periodicity originates from the shell-like electronic configurations of the molecules. The periodic tables not only contain free molecules, but also the "virtual" molecules present in polyatomic molecules. The periodic tables can be used to classify molecules, to predict unknown molecular properties, to understand the role of virtual molecules in polyatomic molecules, and to initiate new research fields, such as the periodicities of aromatic species, clusters, or nanoparticles. The tables should be of interest not only to scientists in a variety of disciplines, but also to undergraduates studying natural sciences.

关键词： molecular periodicity – periodic table – diatomic molecules – triatomic molecules – molecular property

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Photodissociation of Cycloketones by Ultraintense Femtosecond Laser Pulses

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chinese Chemical Letters 2000年第6期11卷 545-548页

作者： Cheng Yin WU Yi Jia XIONG Jin Xiong WANG Fan Ao kong (institute of chemistry, The chinese academy of sciences, Beijing 100080) chinese Acad Sci Inst Chem Beijing 100080 Peoples R China

Photodissociation of cyclopentanone (C5H8O) and cyclohexanone (C6H10O) was studied with 800nm, 50fs laser pulse at intensities of 5.0 - 13.0x10(13) W/cm(2). A time of flight mass spectrometer was employed to detect the ion signals. Parent ions dominated at lower laser intensities. Fragmentation of the parent ions increases with increasing laser intensity and molecular size. The fragmentation mechanism was discussed.

关键词： intense field femtosecond laser fragmentation mechanism

A Detailed Dynamics Study of the Reaction CH_4+Cl→HCl+CH_3

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chinese Chemical Letters 1998年第8期9卷 771-774页

作者： Li Jin XU Xue Bin WANG Ji Min YAN Fan Ao kong (State Key Laboratory of Molecular Reaction Dynamics, institute of chemistry,chinese academy of sciences, Beijing 100080) chinese Acad Sci Inst Chem State Key Lab Mol React Dynam Beijing 100080 Peoples R China

The detailed dynamics of the CH4+Cl→HCl+CH3 reaction has been investigated by means of the quasiclassical trajectory approach. The properties analyzed can be interpreted in terms of the main topological featUres of the potential energy surface used. on the basis of the theoretical results, two reaction channels are proposed: one is a direct channel and the other is a complex one.

关键词： quasiclassical trajectory calculation LEPS potential energy surface

Microdynamics study on reaction of atom H and radical NH(X^3Σ)

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chinese Science Bulletin 1999年第11期44卷 1000-1003页

作者： XU Lijin, YAN Jimin and kong Fan’aoState Key Laboratory of Molecular Reaction Dynamics , institute of chemistry, chinese academy of sciences , Beijing 100080, China Corresponding author State Key Laboratory of Moleclar Reaction Dynamics Institute of Chemistry Chinese Academy of Sciences Beijing China

The dynamics of the H + NH→N + H2 reaction has been investigated by means of the 3-atom model quasiclassical trajectory approach. The LEPS potential energy surface is employed in the study, which is obtained from the ab initio results and has an early saddle point in the minimum energy path. The results indicate that the reaction product H2 is mainly scattered backward,and the reaction is found to occur via a direct channel. The product H2 is in a cold excitation of rotational state, but has a hot vibrational excitation. Based on the potential surface and the trajectory analysis, the reaction mechanism has been explained successfully.

关键词： microdynamics of reaction quasiclassical trajectory calculation LEPS potential energy surface direct reaction.

时间分辨傅氏变换红外光谱方法中的定时直流成分

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光谱学与光谱分析 1998年第2期18卷 152-157页

作者：李红志孔繁敖中科院化学研究所分子反应动力学国家重点实验室

在常规的傅里叶变换红外光谱（ＦＴＩＲ）学中，干涉图的直流成分为∫∞０Ｂ（σ）ｄσ，而在时间分辨ＦＴＩＲ中，直流成分Ｉｄｃ（τ）成为∫∞０Ｂ（σ，τ）ｄσ，即与信号出现的时间τ有关，称为定时直流成分。Ｉｄｃ（τ）具有随... 详细信息

在常规的傅里叶变换红外光谱（ＦＴＩＲ）学中，干涉图的直流成分为∫∞０Ｂ（σ）ｄσ，而在时间分辨ＦＴＩＲ中，直流成分Ｉｄｃ（τ）成为∫∞０Ｂ（σ，τ）ｄσ，即与信号出现的时间τ有关，称为定时直流成分。Ｉｄｃ（τ）具有随红外信号强度Ｂ（σ）成正比以及不可被滤除等性质。Ｉｄｃ（τ）经傅氏变换后在光谱中出现定时零频信号Ｂτ（０）。Ｉｄｃ和Ｂτ（０）可用来多方面监测实验条件如气压、激光强度和窗口碳化的变化，以及可用于测量仪器的响应时间和带通频率。

关键词：时间分辨 FTIR 干涉谱直流成分

Characteristics of the microbial communities in the integrated vertical-flow constructed wetlands

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Journal of Environmental sciences 2009年第9期21卷 1261-1267页

作者： ZHOU Qiaohong,HE Feng,Zhang Liping,WANG Yanfen,WU Zhenbin State Key Laboratory of Freshwater Ecology and Biotechnology,institute of Hydrobiology,chinese academy of sciences,Wuhan 430072,China Department of Biology and chemistry,City University of Hong kong [a]State Key Laboratory of Freshwater Ecology and Biotechnology Institute of Hydrobiology Chinese Academy of Sciences Wuhan 430072 China

Microorganisms play an important role in removing pollutants from constructed wetlands. We investigated the microbial characteristics in a novel integrated vertical-flow constructed wetland （IVCW）, which has been in operation in Wuhan, China since 1998. We used phospholipid fatty acid （PLFA） and amoA gene to analyze the structure and diversity of the microbial community within the IVCW. PLFA results suggested that the amount of bacterial PLFA was significantly higher than that of fungal PLFA, but the total microbial biomass represented by PLFA index was low in the system. Microbial spatial distribution showed significantly higher bacterial （both G^＋ and G^-） and fungal biomass in the surface than in the subsurface layers. The ratios of monounsaturated to branched PLFA demonstrated that an anaerobic layer sandwiched by two aerobic layers existed in the IVCW, consistent with the redox potential results. Analysis of the amoA revealed the presence of Nitrosomonas-like sequences in the surface substrate of the downflow chamber and apparent diversities of ammonia-oxidizing bacteria in the system. These results suggest that microorganisms, despite their relatively low biomass, have inhabited the IVCW, and the results will offer some valuable information on microbe to system designers and managers.

关键词： ammonia-oxidizing bacteria constructed wetland microbial community PLFA

Preparation and Surfactant Properties of Amino Acid-based Surfactants

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chinese Chemical Letters 1999年第9期10卷 789-792页

作者： Qian CHEN Steven F. CHEN Zu Yi LI(1 Shanghai institute of Organic chemistry. chinese academy of sciences. 354 Fenglin Lu.Shanghai 2000322 Depaftment of Botany. The University of Hong kong) chinese Acad Sci Shanghai Inst Organ Chem Shanghai 200032 Peoples R China Univ Hong kong Dept Bot Hong Kong Peoples R China

1-O-aminoacyl-3-O-alkyl acyl glycerols were synthesized by lipases in good yields and their surfactant properties were explored.

关键词： Amino Acids lipase fatty acids glycerol esters

POLYCLONAL ANTIBODY-CATALYZED HYDROLYSISOFβ-NAPHTHOL ACETATE

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chinese Chemical Letters 1996年第2期7卷 123-126页

作者： Bing Hui YANG Huang Kuan kong Ji Qing JIANG(State Key Laboratory of Bioorganic and Natural Products Chemistiy, Shanghai institute of Organic chemistry, chinese academy of sciences, Shanghai 200032)Yong Yong JI Ming YEH(Shanghai institute of Cell Biology,C chinese ACAD SCI SHANGHAI INST ORGAN CHEMSTATE KEY LAB BIOORGAN & NAT PROD CHEMSHANGHAI 200032PEOPLES R CHINA chinese ACAD SCI SHANGHAI INST CELL BIOLSHANGHAI 200031PEOPLES R CHINA

A polyclonal antibody elicited against hapten (4) catalyzed the hydrolysis of β-naphthol acetate with a rate acceleration of 46400 folds.

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