量子化学

Using ab initio methods, three molecular reactions about Isocyanic acid were investigated in this thesis, that is :(1) HNCO+HCO→TS→NCO+CH2O (2) A:HNCO+CN→TS→NCO+HCN B:HNCO+CN→TS1→INT→TS2→HNCN+CO (3) HNCO+NO2→TS1→INT1→TS2→INT2→TS3→HNNO+CO2 The theoretical studies show that the reaction (2) may occur by two different reaction channels, A and B.

本论文采用量子化学从头算方法，研究了异氰酸下列三个反应的反应机理和速率常数。

Using ab initio methods, three molecular reactions about Isocyanic acid were investigated inthis thesis, that is :(1) HNCO+HCO→TS→NCO+CH2O (2) A:HNCO+CN→TS→NCO+HCN B:HNCO+CN→TS1→INT→TS2→HNCN+CO (3) HNCO+NO2→TS1→INT1→TS2→INT2→TS3→HNNO+CO2 The theoretical studies show that the reaction (2) may occur by two different reaction channels,A and B.

本论文采用量子化学从头算方法，研究了异氰酸下列三个反应的反应机理和速率常数。

Through the use of high-level quantum-chemical calculations, two experimentally observed isoenergetic isomers are assigned to complexes in which a water dimer is hydrogen-bonded either to the carbonyl oxygen of the ester function or to the amino nitrogen.

通过高层次的量子化学计算上的应用，两个实验观察isoenergetic异构体被分配到复合物，其中一个水二聚体的氢键要么酯的羰基氧的功能或对氨基氮。

The effect of tautomeric isomeride on magnetic interaction was discussed by molecular mechanics and CNDO/2 methods.

本文兼用分子力学和量子化学计算讨论了互变异构体对磁交换作用的的影响。

The neural network's outputs included the corrosion-inhibition efficiencies of isoquinoline and its hydroxyl and carboxyl derivatives for iron electrode in HCl solution or electrode parameters which were determined with electrochemical methods in 1.0 mol·dm-3 HCl solution at 30℃.

以缓蚀剂分子氮净电荷、自由价、亲核前沿电荷密度等量子化学参数为输入变量，考察了异喹啉及其羟基、羧基衍生物在30℃，1.0mo1·dm~(-3)HCl溶液中对铁的缓蚀效率，建立了相应的预测模型。

On the basis of isotopic substitution experiments and theoretical calculations, various reaction ...

结合同位素取代实验和量子化学理论计算，对反应产生的活性中间体和产物进行了归属，并探讨了相关的反应机理。

The electrospray ionization mass spectrometry was used to study the fragmentation pathway of kaempferol. The fragmentation pathway of kaempferol was also theoretically studied by means of Density Functional Theory.

采用电喷雾质谱技术对山奈酚的质谱过程进行了表征，并用量子化学方法对山奈酚的质谱裂解途径进行了理论研究。

The study is possible for experimenters to offer theoretic direction while developing new type quercetin metal complex with higher activity antioxidants. At the same time, the study offer theoretical foundation that quercetin can be used as a kind of antidote for superfluous meatal ion in body.

本文通过对槲皮素金属配合物的合成、生物活性及其量子化学的较深入地研究，为进一步寻找高效、低毒的抗氧化性槲皮素配合物提供了一定的参考价值，同时为槲皮素可作为体内过多金属离子的解毒剂提供了依据。

The above-mentioned calculated results show that, the calculation of the NMR spectra of metallorganic compounds by the quantum-chemical calculation programs is feasible. At the same time, we can also discuss the transition of electrons and the effect of substitute groups. This paper will put forward some useful reference for theoretical and experimental researches.

以上计算结果表明，用量子化学方法对金属有机化合物的核磁共振谱进行理论研究是有效的，并育以鼓过计算来讨论其电荷转移与取代基效应，对理论研究和实验研究具有一定的参考价值。

In the paper, a series of metallorganic compounds have been studied by the quantum-chemical calculation with proper basis sets, including:1. a series of carbonyl complexes.2. dibenzene chromium and its derivatives3. ferrocene and its derivatives4. a series of metallic complexes with acetylacetoneWe optimized the geometric configurations of a series carbonyl complexes including Ni4 Fe5, Cr6 with density functional theory B3LYP method at the different levels and confirmed the stable geometry by vibrational analyses. Then we calculated the nuclear magnetic resonance spectra with GIAO method provided by GAUSSION98 program at the different levels.

本文用量子化学计算程序，用密度泛函B3LYP方法，在恰当基组水平上，用GAUSSIAN98程序提供的GIAO方法研究了系列金属有机化合物的核磁共振谱：一、羰基配合物系列：二、二苯铬及其衍生物系列：三、二茂铁及其衍生物系列：四、乙酰丙酮的配合物系列：我们用密度泛函B3LYP方法，在不同基组水平上对第一过渡系羰基化合物的系列配合物进行了结构优化，通过振动分析确定其稳定构型，然后再用密度泛函B3LYP方法在不同基组水平上，用GAUSSIAN98程序提供的GIAO方法计算其核磁共振谱。

Breath, muscle contraction of the buttocks; arch body, as far as possible to hold his head, right leg straight towards the ceiling (peg-leg knee in order to avoid muscle tension).

呼气，收缩臀部肌肉；拱起身体，尽量抬起头来，右腿伸直朝向天花板（膝微屈，以避免肌肉紧张）。

The cost of moving grain food products was unchanged from May, but year over year are up 8%.

粮食产品的运输费用与5月份相比没有变化，但却比去年同期高8％。