FT-Raman光谱研究溶菌酶在氘代甲醇溶液中的构象变化

用ＦＴ－Ｒａｍａｎ光谱研究了在不同浓度的氘代甲醇－重水溶液中溶菌酶的构象。结果表明,随着氘代甲醇浓度的增加,溶菌酶结构逐渐松散,并形成凝胶。松散β－折叠结构增多是产生凝胶的原因。     

FT—Raman挑谱研究溶菌酶在氘代甲醇溶液中的构象变化

用ＦＴ－Ｒａｍａｎ光谱研究了在不同浓度的氘代甲醇－重水溶液中溶菌酶的构象。结果表明,随着氘代甲醇浓度的增加,溶菌酶结构逐渐松散,并形成凝胶。松散β－折叠结构增多是产生凝胶的原因。     

分子振动光谱法与中药研究的最新进展

本文叙述了分子振动光谱法（傅半叶变换拉曼光谱技术和傅立叶变换红外光谱技术）的量新发展与中药的无损定性鉴别、定量分析、热稳定性监控及中药优化的最新应用。报道了利用傅立叶变换拉曼光谱技术（ＦＴ－Ｒａｍａｎ）和漫反射傅立叶变换２红外光谱技术（ＤＲ－ＦＴＩＲ）可以直接快速地鉴别生药材;利用漫反射傅立叶变换近红外光谱技术（ＤＲ－ＮＩＲ）可以无损定量分析中药材、中成药和方剂的组分含量利用ＦＴ－Ｒａｍａｎ和ＨＡ     

一些异核双金属有机化合物的FT－Raman光谱

一些异核双金属有机化合物的ＦＴ－Ｒａｍａｎ光谱郭建华，谭，聂崇实（中国科学院上海有机化学研究所上海市２０００３２）ＦＴ－ＲａｍａｎＳｐｅｃｔｒａｏｆＳｏｍｅＨｅｔｅｒｏｂｉｎｕｃｌｅａｒＭｅｔａｌｌｏｒｇａｎｉｃＣｏｍｐｏｕｎｄｓ￥ＪｉａｎＨｕａＧｕ...     

竹红菌甲乙素的FT-Raman光谱

竹红菌甲乙素的ＦＴ－Ｒａｍａｎ光谱张自禄胡鑫尧卢为琴周群郁鉴源胡义镇＊（清华大学化学系北京１０００８４）（＊中科院感光所北京１００１０１）ＦＴ－ＲａｍａｎＳｐｅｒｃｔｒａｏｆＨｙｐｏｃｒｅｌｉｎＡａｎｄＨｙｐｏｃｒｅｌｉｎＢＺｈａｎｇＺｉｌｕ，ＨｕＸ...     

变温FT-Raman光谱研究一种手性液晶的相变

利用ＦＴ－Ｒａｍａｎ光谱研究了一种含手性基团的液晶分子的相变过程，并对不同温度点及相转变点的拉曼光谱进行了简单的指认，对在不同晶体中分子的结构与取向进行了简单的分析。     

辣根过氧化物酶（HRP）水溶液体系的FT－Raman光谱研究

辣根过氧化物酶（ＨＲＰ）水溶液体系的ＦＴ－Ｒａｍａｎ光谱研究姜世梅，李正强（吉林大学分子光谱与分子结构开放实验室长春１３００２３）王顺光（中科院上海生物化学研究所上海２０００３１）刘伟（吉林大学酶工程国家重点实验室长春１３００２３）ＦＴ－ＲａｍａｎＳ...     

黄玉的光谱研究

首次采用傅里叶变换红外光谱仪（ＦＴＩＲ）及镜面反射附件,对天然宝石材料－黄玉在反应堆辐照致色（成为蓝色）前后的样品进行了分析、中红外区的光谱分析,并使用ＦＴ－Ｒａｍａｎ光谱进行补充。     

色素蛋白的共振Raman和FT-Raman光谱

色素蛋白的共振Ｒａｍａｎ和ＦＴ－Ｒａｍａｎ光谱李正强１卜凤泉２（１．吉林大学超分子结构与谱学开放实验室长春１３００２１）（２．白求恩医科大学应用基础医学研究所长春１３００２１）ＲｅｓｏｎａｎｃｅＲａｍａｎａｎｄＦＴ－ＲａｍａｎｏｆＣｈｒｏｍｏｐｈｏｒ...     

FT－Raman光谱研究镧与胆固醇对二棕榈酰磷脂酰甘油脂双层的作用

ＦＴ－Ｒａｍａｎ光谱研究镧与胆固醇对二棕榈酰磷脂酰甘油脂双层的作用吴英，李新民，赵冰，徐蔚青，陶艳春，赵大庆，倪嘉缵（吉林大学分子光谱与分子结构开放实验室长春１３００２３）中国科学院长春应用化学研究所稀土化学与物理开放实验室长春１３００２２）ＦＴ－Ｒ...     

四—（对—羟基苯基）卟啉在水／三氟乙酸溶液中J—聚集的光谱研究

本文研究了四－（对－羰基苯基）卟啉（ＴＣＰＰ）在Ｈ２Ｏ／ＣＦ３ＣＯＯＨ、Ｈ２Ｏ／ＣＣＩ３ＣＯＨ和Ｈ２Ｏ／ＣＨ３ＣＯＯＨ溶液中的ＵＶ－Ｖｉｓ吸收光谱、荧光光谱和拉曼光谱。实验表明,ＴＣＰＰ在Ｈ２Ｏ／ＣＨ３ＣＯＯＨ和Ｈ２Ｏ／ＣＣＩ３ＣＯＯＨ溶液中以分子态的Ｎ－质子化卟啉Ｈ８ＴＣＰＰ＾２＋存在,而在Ｈ２Ｏ／ＣＦ３ＣＯＯＨ中则形成Ｈ８ＴＣＰＰ＾２＋的Ｊ－聚集体。Ｊ－聚集体显示,ＵＶ－Ｖｉｓ吸收光谱和荧光光     

高压液态重水的拉曼光谱研究

应用金刚石压腔结合拉曼光谱技术研究了重水在291 K,0.1～800 MPa条件下的拉曼谱图。结果表明：压力增大的过程中,重水的拉曼伸缩振动光谱向低频方向移动,并且频移和压力基本呈线性相关。频移没有突变,没有发生相的转变。将重水的拉曼谱峰分解为代表分子内O—D振动的高频峰和代表分子间氢键振动的低频峰。研究这两种不同类型谱峰的性质,发现代表分子间氢键的低频峰峰面积在不同的压力范围内呈现出不同的变化特征,压力对分子间氢键的影响并不是持续不变的。拉曼峰的峰面积反映的是产生这种拉曼峰的振动的数目,峰面积的变化反映了特征振动数目的变化。由于分子间氢键的强相互作用,水分子总是倾向于形成对称的空间五分子四面体结构,因此最大峰面积代表了最稳定的五分子团簇结构。     

铁镁明矾的拉曼和红外光谱

铁镁明矾的拉曼和红外光谱毛延哲，曾维杨（兰州大学物理系兰州７３００００）李万茂，李学军（兰州大学地质系兰州７３００００）ＲａｍａｎａｎｄＩｎｆｒａ－ｒｅｄＳｐｅｃｔｒａｏｆｔｈｅＦｅ－ｐｉｃｋｅｒｉｎｇｉｔｅ￥ＭａｏＹａｎｚｈｅａｎｄＺｅｎｇＷｅｉｙ...     

李时珍石的红外与拉曼光谱

李时珍石是一种硫酸盐新矿物，理想分子式为：ＺｎＦｅ＿２（ＳＯ＿４）＿４·１４Ｈ＿（２）Ｏ。属三斜晶系。空间群Ｐ，Ｚ＝１。本文首次报导它的拉曼光谱，并结合红外光谱，以及与它的类质同象物─—粒铁矾的振动光谱对照，对李时珍石的振动光谱的主要谱带的归属作了探讨。     

金属锡表面吸附氢同位素的量子力学计算

根据原子分子反应静力学与群论,确定了H2、D2和T2的基电子状态为1∑+g(D∞v),SnH、SnD和SnT的基电子状态为2∑+( C∞v).应用基函数SDD**和6-311G**,密度泛函B3P86方法,计算了氢同位素分子及其锡化物的结构、能量E、定容热容Cv和熵S.H2 (D2, T2) ,SnH(D , T)和SnH2(D2, T2)的基电子状态分别为1∑+g(D∞h ),2∑+(C∞v)和3B1(C2v).H2、D2和T2的离解能为4.591 8 eV,SnH(D, T)分子的离解能为2.714 7 eV,SnH2(D2, T2)分子的离解能为4.833 9 eV.用总能量中的电子和振动能量近似代表SnHn、SnDn和SnTn(n=1,2)分子处于固态时的能量,用总熵中的电子和振动熵近似代表SnH、 SnD和SnT分子处于固态时的熵,从而计算了锡与H2、D2和T2反应过程的△Hf°,△Sf°,△Gf°和平衡压力, 并导出他们与温度的函数关系.X     

Adsorption Regularity and Characteristics of sp~3-Hybridized Gas Molecules on Anatase TiO_2(101) Surface

We report the anatase titanium dioxide(101) surface adsorption of sp~3-hybridized gas molecules,including NH_3,H_2O and CH_4,using first-principles plane-wave ultrasoft pseudopotential based on the density functional theory.The results show that it is much easier for a surface with oxygen vacancies to adsorb gas molecules than it is for a surface without oxygen vacancies.The main factor affecting adsorption stability and energy is the polarizability of molecules,and adsorption is induced by surface oxygen vacancies of the negatively charged center.The analyses of state densities and charge population show that charge transfer occurs at the molecule surface upon adsorption and that the number of transferred charge reduces in the order of N,O and C.Moreover,the adsorption method is chemical adsorption,and adsorption stability decreases in the order of NH_3,H_2O and CH_4.Analyses of absorption and reflectance spectra reveal that after absorbed CH_4 and H_2O,compared with the surface with oxygen vacancy,the optical properties of materials surface,including its absorption coefficients and reflectivity index,have slight changes,however,absorption coefficient and reflectivity would greatly increase after NH_3 adsorption.These findings illustrate that anatase titanium dioxide(101) surface is extremely sensitive to NH_3.     

A periodic DFT study on adsorption of small molecules(CH4,CO,H2O,H2S,NH3)on the WO3(001) surface-supported Au

Gas molecules(such as CH4,CO,H2O,H2S,NH_3)adsorption on the pure and Au-doped WO3(001)surface have been studied by Density functional theory calculations with generalized gradient approximation.Based on the the calculation of adsorption energy,we found the most stable adsorption site for gas molecules by comparing the adsorption energies of different gas molecules on the WO3(001)surface.We have also compared the adsorption energy of five different gas molecules on the WO3(001)surface,our calculation results show that when the five kinds of gases are adsorbed on the pure WO3(001)surface,the order of the surface adsorption energy is CO>H2S>CH4>H2O>NH3.And the results show that NH3 is the most easily adsorbed gas among the other four gases adsorbed on the surface of pure WO3(001)surface.We also calculated the five different gases on the Au-doped WO3(001)surface.The order of adsorption energy was found to be different from the previous calculation:CO>CH4>H2S>H2O>NH3.These results provide a new route for the potential applications of Au-doped WO3 in gas molecules adsorption.     

Selection rules for electric multipole transition of triatomic molecule in scattering experiments

In the electron or x-ray scattering experiment,the measured spectra at larger momentum transfer are dominated by the electric dipole-forbidden transitions,while the corresponding selection rules for triatomic molecules have not been clearly elucidated.In this work,based on the molecular point group,the selection rules for the electric multipolarities of the electronic transitions of triatomic molecules are derived and summarized into several tables with the variation of molecular geometry in the transition process being considered.Based on the summarized selection rules,the electron energy loss spectra of H_2O,CO_2,and N_2O are identified,and the momentum transfer dependence behaviors of their valence-shell excitations are explained.     

Study of particle behaviour at the edge in HT-7 tokamak

The cross-field diffusion coefficient (D_⊥) at the edge in the HT-7 tokamak is close to the Bohm value when the line average electron density ranges from 1.5×10^{19} to 3.0×10^{19}m^{-3}. The energy profile of the particles is derived directly from the H_α(D_α) line shape; the dissociative excitation of molecules is dominating when the local electron temperature is above 10eV. By means of the Monte Carlo method the D_α line shape is also simulated. We find that the molecular dissociation contributes to 57% of neutral atoms and 53% of emission intensity in front of the limiter, and 85% of neutral atoms and 82% of emission intensity in front of the wall. The influence of atomic and molecular processes on the energy balance is discussed for the scrape-off layer (SOL), and the power loss from molecular dissociation is found to be 6×10^4kW at the SOL. The ion Bernstein wave (IBW) can effectively suppress the magnetohydrodynamic behaviour, the fluctuation levels and the turbulence; the D_⊥ in front of the limiter declines from 0.84 to 0.2m^2·s^{-1} and the particle confinement time rises from 9 to 12ms.     

碳纤维在电化学处理中的拉曼光谱研究

采用激光拉曼光谱研究了电化学改性处理过程中聚丙烯腈基碳纤维的表面微结构变化,分析了不同处理时间下碳纤维的一级拉曼光谱特性。结果表明： 碳纤维的一级拉曼光谱可以拟合为4个峰,即D(D₁),G,D₂和D₃,表征碳纤维表面微结构变化的拉曼参数主要有D线和G线的积分面积比R(I_D/I_G),D₂线与G线的积分面积比I_D3/I_G,D₃线与G线比I_D3/I_G以及所有无序结构积分面积总和与G线积分面积的比值I_DS/I_G。电化学处理后,碳纤维表面无序度增大,D线和G线交叠度减小,R增大,I_D3/I_G增大,I_D2/I_G减小。随着处理时间的增加,I_DS/I_G不断增大,它与R值的变化趋势基本一致,并且可以更全面表征碳纤维表面结构有序性的变化。因此,利用激光拉曼光谱可以研究电化学改性处理过程中碳纤维表面的微结构变化规律。