电子异构的

The shaped pulses were shown to be phase-sensitive at intensities too low to access different higher electronic states, and so these pulses apparently steer the isomerization through constructive and destructive interference effects, a mechanism supported by observed signatures of vibrational coherence.

脉冲形状被证明是在太低以至于不能进入不同的较高电子态的强度上对相位变化灵敏的，因此这些脉冲机制通过构成和破坏干扰反应操纵着异构化作用，这种机制由观测到的相干信号支持。

The shaped pulses were shown to be phase-sensitive atintensities too low to access different higher electronic states,and so these pulses apparently steer the isomerization throughconstructive and destructive interference effects, a mechanismsupported by observed signatures of vibrational coherence.

变过形的脉冲在低强度下显得很敏感，这种强度很小，因此很难进入更高的电子状态。于是，很明显地，这些脉冲能给通过破坏性和建设性的干扰效应来操控异构化作用。观测到的振动一致信号更支持了这样一种机制。

The results showed that the ligand DBM was coordinated to the metal ions acting as the enol form isomer, the main absorption peaks of the ligands in IR, UV spectra were bathochromic due to the influence of chelating effect.

研究表明：配体DBM以烯醇式异构体与金属离子螯合，受螯合效应的影响，配体的IR、UV特徵吸收峰均发生红移，染料在540nm~400nm近紫外区有强烈的电子吸收。

B3LYP /aug-cc-pvDZ level of theory is applied to study the geometric structures, hyperconjugation and exchange repulsion of 13 isoelectronic equivalents of benzene obtained by successive replacement of CH groups by nitrogen atoms in benzene. More attention is paid to discussing how the energetic properties change upon the number of N atoms.

采用密度泛函理论的B3LYP方法在aug-cc-pvDZ基组上研究了13种苯及其含氮等电子体化合物的分子结构、能量和异构体相对稳定性，重点考察了含氮量对化合物含能性质的影响。

B3LYP/aug-cc-pvDZ level of theory is applied to study the geometric structures, hyperconjugation and exchange repulsion of 13 isoelectronic equivalents of benzene obtained by successive replacement of CH groups by nitrogen atoms in benzene.

采用密度泛函理论的B3LYP方法在aug-cc-pvDZ基组上研究了13种苯及其含氮等电子体化合物的分子结构、能量和异构体相对稳定性，重点考察了含氮量对化合物含能性质的影响。

Meanwhile, the isomer with a larger change of dipole moment has larger value of the first hyperpolarizability during the charge-transfer process.

5， 6， 7顶点双取代碳硼烷桥连分子受推拉电子基的影响，5， 6， 7顶点碳硼烷的构型发生一定变化，碳硼烷中两个C原子间的距离变长；同时碳硼烷中两个C原子取代位置的不同，影响了分子的稳定性和极化率，取代基团与碳硼烷中成键数较低的C原子相连的异构体，稳定性较好且具有大的极化率； 5，6，7顶点双取代碳硼烷桥连分子形成一维结构有利于分子内电荷转移，在电荷转移过程中偶极矩变化较大的体系，其二阶NLO系数也较大。

Several transient compounds were synthesized by the homo- and heterogeneous reactions of reactive halogen compounds, In-situ ultraviolet photoelectron spectroscopy and photoionization mass spectroscopy as well as theoretical calculations were used to study their molecular structures, stability and molecular orbital properties, their electronic structures and geometric structures were obtained for the first time; Simultaneously, the electronic structure and thermal dissociation of acetyl peroxynitrate and trifluoroacetyl peroxynitrate which have great importance in the atmospheric chemistry were studied; The substituent effects of series of halopyridines and halothiophenes were studied by the ultraviolet photoelectron spectroscopy method for the first time. The atmospheric chemical reaction between peroxyacetyl radicals with IO radicals as well as the dissociation of the most stable isomer of CH3COIO3 were calculated by density functional theory, it was found that the CH3COOIO2 isomer may be act as a new reservoir of inorganic iodine in the stratosphere.

通过活性卤素的系列均相与非均相化学反应合成了几种瞬态物种，采用原位紫外光电子能谱和光电离质谱结合量子化学理论计算对化合物的分子结构、稳定性以及分子轨道特性进行了研究，首次获得了这些物种的电子结构和几何结构的信息；同时研究了大气中有重要作用的乙酰过氧硝酸酯和三氟乙酰过氧硝酸酯的电子结构性质及热解过程；采用紫外光电子能谱手段首次研究了系列卤代吡啶和噻吩的取代基效应；通过量子化学理论计算研究了乙酰基过氧自由基与IO自由基的大气化学反应及其最稳定异构体CH3COOIO2的解离，发现该物种可能是无机碘化合物在平流层中的储库物种。

All of the possible 21 isomers for C_77N~+, an isoelectronic molecule of C_78, were investigated by the INDO methods based on C_78(C_2V).

用INDO系列方法对C78(C2V)的等电子体C77N+的所有21种可能异构体进行系统的理论研究。

The electron impact mass spectra of noncyclic crown ether s with heterocyclic methmazole as terminal groups 1a￣4a and fo were given and discussed in the present article.

本文给出以杂环甲巯咪唑为端基的非环冠醚1a～4a及1a的异构体1b的电子轰击质谱并讨论之。

The free energy of solvation is well correlated with the dipole moments of 5-fluorouracil and 5-chlorouracil tautomers.

另外， 详细地将5-氟尿嘧啶和5-氯尿嘧啶与尿嘧啶进行了对比，获得三者最稳定异构体间电子结构异同的有用信息。

This one mode pays close attention to network credence foundation of the businessman very much.

这一模式非常关注商人的网络信用基础。

Cell morphology of bacterial ghost of Pasteurella multocida was observed by scanning electron microscopy and inactivation ratio was estimated by CFU analysi.

扫描电镜观察多杀性巴氏杆菌细菌幽灵和菌落形成单位评价遗传灭活率。