共查询到20条相似文献,搜索用时 788 毫秒
1.
2DNMR在波谱学的化学应用中占据首要位置。本文简述了COSY,LRCOSY,COSYDEC,SECSY,DQC-COSY,RCT,INADIQUATE,RELAY,INVERSE,NOESY,HOESY,OHAHA,ROESY,HMQC,HMBC等谱的形状,指认步骤及其应用。 相似文献
2.
亚稳态分子CO(α^3П)猝灭过程 总被引:3,自引:1,他引:2
用流动余辉技术测定了亚稳态分子CO(α^3П)被CS2,SO2,SO,NOC12,IC1,SO2C12,SC12,H2O,CHC13,CH2C12,He和Ne猝灭的速率常数,并较为详细地讨论了CO(α)和CS2,SO2,SO,NO等分子的猝灭反应的可能出口通道,指出CO(α)被其他分子猝灭时,主要出口通道是化学反应,E-E和E-V能量转移,有时是几种不同的出口通道同时存在。 相似文献
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运用分子束外延技术成功地生长出Zn1-xCdxSe/ZnSe超晶格,并对不同的样品进行了拉曼散射光谱的测试。获得了多达5级的ZnSe的LO声子峰和ZnSe的TO声子峰;同时还在频移为144cm^-1,370cm^-1处观测到了两个新声子峰,估计是来自于ZnCdSe的声学模和光学模。 相似文献
4.
用角分辨XPS(Angle-resolvedXPS)研究研究了HS(CH2)10COOH(I)HS(CH2)3OC6H4N=NC6H4(CH2)7CH3(II)和HS(CH2)6HS(Ⅲ)3种分子在Au膜表面制备的自组装单分子层,得出了(I)中S原子,(Ⅱ)中S,N原子距膜表面的垂直距离,并结合构象分析确定了分子的取向和倾角,对分子(Ⅲ)则得出分子在紫外光照射下氧化反应的选择性,发现氧化主要在底层 相似文献
5.
高Tc氧化物超导体的性参数的研究 总被引:2,自引:0,他引:2
在高Tc氧化物超导体的研究中,引入分子平均电负性XMO、单位氧原子上阳离子加合电离势∑IM和原子部分电荷δ0及δM的计算方法,并对YBCO、YBSCO、BISCCO、TLBCCO、TIRECCO、TIRESCCO及REBCO等系列的Tc变化规律,进行了研究。 相似文献
6.
通过SCC-DV-Xα方法对M4S^6+电子结构和光谱性质的计算研究得出Clusters的第一吸收峰;同时,对M4S^6+的稳定性,电荷转移及轨道成分对LUMO和HOMO的影响进行了讨论。 相似文献
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通过SCC-DV-Xα方法对M4S6+电子结构和光谱性质的计算研究得出Clusters的第一吸收峰;同时,对M4S6+的稳定性、电荷转移及轨道成分对LUMO和HOMO的影响进行了讨论。 相似文献
8.
用核磁共振二维交换谱方法研究了类肽化合物Cbz-Tyr-OC6H13中活泼质子的交换动力学,结果表明,在DMSO-d6和CDCl3溶液中,四种活泼质子与溶剂中残留水的交换快慢顺序为:Ser-OH〉Tyr-OH〉Ser-NH〉Tyr-NH,在此基础上,对氨基酸中氨基所处的局部环境进行了讨论。 相似文献
9.
用标准固相反应法,我们制备了Bi1.6Pb0.4Sr2Ca2Cu3Oy和Bi2CaCu2Oy纯相样品,在液氮温度下测量了Cu-NQR和B-NQR静态谱,发现NQR谱都为大宽包,Cu-NQR谱线位置反映铜原子所处的氧环境,Bi2Sr2Cu2Oy的NQR谱宽反映其调制结构,Bi1.6Pb0.4Sr2Ca2Cu3OyNQR谱宽取决于其掺杂浓度。由于电场梯度弥散很大,Bi-NQR谱很难观察。 相似文献
10.
筋骨草甾酮C是分布于植物中的植物甾酮类化合物,具有抗氧化的作用.本文标定了该化合物中所有的碳信号,并通过13C-1HCOSY和1H-1HCOSY技术纠正了文献中氢信号归属的错误. 相似文献
11.
Yu SY 《Journal of Molecular Spectroscopy》2001,205(2):338-340
The rotation-vibration levels of the molecule COS are described using the model U(5). The transition matrix elements for the molecular levels are calculated by means of a group theoretical approach. The infrared absorption line intensities for the molecule COS are calculated. The results are in good agreement with the experimental values. Copyright 2001 Academic Press. 相似文献
12.
The isomers of the carbonyl sulfide (OCS) molecule are investigated in detail at CCSD(T)/cc-pVTZ//MP2/6-311++G(2d,2p) level of theory. One cyclic isomer was identified along with three different linear minima of the OCS molecule. Three interconversion transition states were also located between cyclic and linear forms of OCS. Among these four isomers, the singlet potential energy surface (PES) for the molecule–molecule reaction between the three most energetically favoured isomers of OCS and H2O has been explored theoretically at the CCSD(T)/cc-pVTZ//MP2/6-311++G(2d,2p) level. This singlet PES comprises of three paths. Path 1 is the reaction of linear OCS molecule with water producing the major product P1 (CO2?+?H2S), minor product P2 (S?+?HCOOH) and two isomers via 14 minima and 15 transition states. The Path 2 is an isomerization process in which cyclic isomer of OCS reacts with water molecule via another initial barrierless aduct producing five isomers of the OCS–H2O system through five interconversion transition states. The reaction of linear COS isomer with water is shown in Path 3. This path produces the radicals SH and COOH from another COS–H2O complex via a transition state. Among these three products, the product P1 is energetically most favoured. The overall exothermicity of the product channels for the formation of major product P1 on PES is calculated to be about 10.60?kcal/mol possessing initial high entrance barriers of 45.48 and 55.47?kcal/mol in two possible pathways. As the process is favoured thermodynamically but not kinetically, the reaction is expected to be very slow. 相似文献
13.
J.P.D. Cook M.G. White C.E. Brion W. Domcke J. Schirmer L.S. Cederbaum W. von Niessen 《Journal of Electron Spectroscopy and Related Phenomena》1981,22(3):261-270
The valence shell binding energy spectrum of carbonyl sulphide (10–45 eV) has been measured using both binary (e,2e) and dipole (e,2e) electron impact spectroscopy and calculated by the 2ph-TDA many body Green's function technique. The spectrum shows extensive structure above 20 eV, indicating a major breakdown of the quasi-particle picture for ionization of COS. The calculation is in good agreement with the present experimental and literature ESCA binding energy spectra. Binary (e,2e) spectra at two azimuthal angles support the theoretical prediction that this extensive final ion state structure arises primarily from ionization of the COS 6σ and 7σ inner valence electrons. 相似文献
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Yu. P. Morozova O. M. Zharkova T. Yu. Balakina V. Ya. Artyukhov B. V. Korolev 《Russian Physics Journal》2011,54(5):594-600
The fluorescent probe molecule – laurdan (6-dodekanoil-2-dimetilamin naphthalene) – is investigated by experimental and quantum-chemical
methods. The influence of the structure non-rigidity on the dipole moments, arrangement of energy levels, and distribution
of charges in the laurdan molecule is studied. An optimized structure is obtained and analyzed by the molecular dynamics method.
Several structures with different rotation angles of the dimethylamino group are investigated, for which energy, oscillator
forces, and nature of electron states are calculated. Fluorescence spectra of the laurdan molecule in an inert solvent are
interpreted. Centers of possible interaction of the molecule with a proton-donor solvent are established. Rate constants of
radiative and nonradiative processes and quantum fluorescence yields of the examined probe are calculated. 相似文献
17.
应用群论及原子分子反应静力学方法推导Si分子的电子态及其离解极限,在B3P86/CC-PVTZ水平上,对Si3分子基态进行优化计算,得出Si3基态的单重态能量最低,其稳定构性为的C2V构型,平衡核间距Re=0.2176nm、∠213=79.7°,能量为-869.2057a.u..同时计算出基态的简正振动频率:对称伸缩振动频率ν(B2)=547.6446cm-1,弯曲振动频率ν(A1)=185.6100cm-1和反对称伸缩振动频率ν(A1)=559.6090cm-1.在此基础上,使用多体项展式理论方法,导出了基态Si3分子的全空间解析势能函数,该势能函数准确再现了Si3(C2V)平衡结构. 相似文献
18.
利用Gaussian98程序HF,MP2和G2方法和除cc-pVQZ外基组对大量分子进行了几何优化和单点能计算,并将结果与实验数据进行了比较。The structure geometry and single point energy of small molecule are calculated by HF, MP2 and G2 methods and all base sets (except cc-pVQZ)available in Gaussian98 program software package. All these results are compared with the experimental data. It indicates that the molecule geometries optimized by G2 method in Gaussian98 are always in good accordance with experimental results, but the single point energy calculated by MP2 or G2 method differs some much from the experimental data. It is unsuitable to calculate the heat of formation through the single point energy of reactant calculated by methods and base sets provided by Gaussian98. 相似文献
19.
Turning points for several electronic states of LaO molecule are calculated using the Rapid method by Morse function, and
compared with those obtained by RKR method. The electronegativity potential function and RKR potential functions are compared
for the ground state of the molecule and an estimate of dissociation energy of LaO molecule in the ground state is reported. 相似文献