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质子亲和能
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  proton affinity
     Determination of the Gas-Phase Proton Affinity of N-Dipropyloxy-phosphoryl Alkyl-alanine by Electrospray Ionization Mass Spectrometry with the Kinetic Method
     电喷雾质谱动力学方法测定磷酰化丙丙二肽的气相质子亲和能
短句来源
     In this paper,based on the concept of proton affinity,the thermodynamics circulatory picture of the water solutions of P_block element hydrides has been designed. The regularity of variations of the water solution acidities of P_block element hydrides has been discussed,the results obtained,which are easy to understand and to grasp are that the smaller the proton affinity of acid radical is ,the stronger the water solution acidity of P_block element hydride becomes;
     本文打算从质子亲和能概念出发 ,设计P区元素氢化物水溶液热力学循环图 ,讨论P区元素氢化物水溶液酸碱性的变化规律 ,得出易于理解和掌握的结论 :酸根的质子亲和能愈小 ,P区元素氢化物水溶液的酸性愈强 ;
短句来源
     the bigger the proton affinity is ,the weaker the water solution acidity of P_block element hydride becomes.
     质子亲和能愈大 ,P区元素氢化物水溶液的酸性愈弱。
短句来源
  proton affinities
     A relationship between HOMO energies and proton affinities of aliphatic amine and alcohol
     脂肪胺、醇HOMO能级与质子亲和能关系
短句来源
     A relationship between quantum chemical parameters and proton affinities of alkoxide ion
     脂肪醇盐离子质子亲和能与量子化学参数的关系
短句来源
  “质子亲和能”译为未确定词的双语例句
     The work develops the theoretic calculation of HCl + 2 and researches the possibility of existence of HBr + 2, and predicts the equilibrium structure of HBr + 2 is C s structure.
     求得了Cl2 与Br2 的质子亲和能及Cl—ClH+ 与Br—BrH+ 的键分离能 ,丰富和完善了对HCl+ 2 的理论计算 ,并对HBr+ 2 离子存在的可能性进行了计算研究 ,结果预言HBr+ 2 单态中Cs 结构为其平衡结构。
短句来源
     In the station, photoionization of molecules, radicals and molecular clusters can be studied and their energy levels, ionization potentials, dissociation energies, preton affinities and reaction chanals can be obtained.
     可进行分子、自由基和小分子微团簇的光电离研究,获得关于能态、电离势、离解能、质子亲和能、反应通道等方面的信息.
短句来源
     The calculated rotation barrier shows that titled compound has strong π bonds,and π bonds of the protonated cations are stronger than the molecules.
     计算结果表明标题物有较强的π键和负值较大的质子亲和能、ΔG 298和ΔH 298,有稳定的质子质子化正离子产物. 计算的旋转势垒标表标题物分子有比较强的π键,质子化正离子的π键比对应的中性分子强.
短句来源
  相似匹配句对
     Proton Therapy
     质子治疗
短句来源
     A relationship between HOMO energies and proton affinities of aliphatic amine and alcohol
     脂肪胺、醇HOMO能级与质子亲和能关系
短句来源
     A relationship between quantum chemical parameters and proton affinities of alkoxide ion
     脂肪醇盐离子质子亲和能与量子化学参数的关系
短句来源
     Proton biological effectiveness
     质子生物效应
短句来源
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  proton affinity
Effect of the structure and substituents on the proton affinity of immunoactive azasteroid molecules
      
The effect of the structure and substitution on the proton affinity of immunoactive 8-azasteroid molecules was studied by semi-empirical methods of the quantum chemistry.
      
It was shown that the proton affinity of these molecules is determined by the carbonyl oxygen atoms.
      
The following limits of proton affinity (PA) were found for neutral oxygen-containing molybdenum clusters: (MoO) >amp;lt; 180, (Mo2O4, Mo2O5, and Mo3O8) = 188 ± 8, PA(MoO2) = 202 ± 5, PA(MoO3, Mo2O6, and Mo3O9) >amp;gt; 207 kcal/mol.
      
It was found that the strength of proton centers, which was determined as proton affinity, decreased upon supporting HPA.
      
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  proton affinities
The stability constants of the resulting acid forms were determined and compared with the gas-phase proton affinities calculated by the AM1 method.
      
The calculated (AM1) gas-phase proton affinities and energies of ionization of isomeric methyl-, phenyl-, and methylphenyloxazoles were correlated with the experimental pKBH+ values.
      
Linear correlations were also found between the calculated ANO+ values of azines and their experimental proton affinities.
      
Quantum-chemical calculations (B3LYP/6-31++G(d,p)) of proton affinities were performed for molecules of various structures in the gas phase.
      
For small clusters (n>amp;lt;4) appearance potentials, ionization potentials, absolute proton affinities, proton solvation energies and intermolecular bond energies in the ionic clusters are deduced.
      
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The national dedicated synchrotron radiation source located in USTC has been checked and accepted by the government and put into operation. The photochemistry station is one of the first five stations completed. It consists of a VUV tunable monochromator, a supersonic molecular beam source, a photoionization chamber and a control and data acquision system. In the station, photoionization of molecules, radicals and molecular clusters can be studied and their energy levels, ionization potentials, dissociation...

The national dedicated synchrotron radiation source located in USTC has been checked and accepted by the government and put into operation. The photochemistry station is one of the first five stations completed. It consists of a VUV tunable monochromator, a supersonic molecular beam source, a photoionization chamber and a control and data acquision system. In the station, photoionization of molecules, radicals and molecular clusters can be studied and their energy levels, ionization potentials, dissociation energies, preton affinities and reaction chanals can be obtained. In this paper we described the experimental set up of the station and its performance in detail and outlined the preliminary experimental results.

建设在中国科技大学内的国家专用同步辐射光源已通过国家验收并投入使用。光化学实验站是首批建成的实验装置之一,它由同步辐射真空紫外单色仪、超声分子束、光电离室以及控制与数据采集系统组成。可进行分子、自由基和小分子微团簇的光电离研究,获得关于能态、电离势、离解能、质子亲和能、反应通道等方面的信息.本文着重介绍装置及其性能,并给出初步实验结果.

Ab initio calculations on the hydrogen bond clusters N 2H 4-CH 3OH have been carried out. Three stable structures of neutral and ionic clusters were obtained. Their energies and stabilities were compared and their dissociated channels were discussed. The stable structure of protonated mixed cluster (N 2H 4-H-CH 3OH) + was calculated and its dissociated channel was discussed. The proton affinity (PA) of the hydrazine molecule, the methonal molecule and their mixed cluster (N 2H 4-CH 3OH) were...

Ab initio calculations on the hydrogen bond clusters N 2H 4-CH 3OH have been carried out. Three stable structures of neutral and ionic clusters were obtained. Their energies and stabilities were compared and their dissociated channels were discussed. The stable structure of protonated mixed cluster (N 2H 4-H-CH 3OH) + was calculated and its dissociated channel was discussed. The proton affinity (PA) of the hydrazine molecule, the methonal molecule and their mixed cluster (N 2H 4-CH 3OH) were obtained, which were PA[N 2H 4]= 206.7 kcal/mol, PA[CH 3OH]= 178.3 kcal/mol, PA[N 2H 4-CH 3OH]= 227\^5 kcal/mol, respectively. The calculated value of the proton affinity of the hydrazine molecule was in good agreement with the experimental value which is PA exp [N 2H 4]= 204.8 kcal/mol.

用从头计算法研究了 (N2 H4-CH3OH)氢键团簇体系。分别在HF/6 31G 和HF/6 31G 水平上对它们的中性和离子团簇进行几何全优化 ,得到了 3种中性混合团簇稳定构型和离子混合团簇稳定构型 ,并对其能量和稳定性进行了比较。讨论了 3种不同构型离子团簇可能的解离通道。给出了质子化混合团簇的稳定构型 ,并对其可能的解离通道进行了讨论。文中最后计算出N2 H4,CH3OH ,(N2 H4-CH3OH)团簇的质子亲和能 (PA) ,分别为 :2 0 6.7kcal/mol,1 78.3kcal/mol,2 2 7.5kcal/mol,其中质子亲和能PAcalc[N2 H4]与实验值PAexp[N2 H4]=2 0 4 .8kcal/mol符合得很好。

Using B3LYP/6-311++G(2df,2pd) method, the present work has optimized the four possible configurations of the single state HCl + 2 and HBr + 2 ions, calculated the proton affinity of Cl 2 and Br 2, the bond dissociation energy of Cl-ClH + and Br-BrH +, thermochemistry, and harmonic force constants and so on. The work develops the theoretic calculation of HCl + 2 and researches the possibility of existence of HBr + 2, and predicts the equilibrium structure of HBr + 2 is C s structure. Some data...

Using B3LYP/6-311++G(2df,2pd) method, the present work has optimized the four possible configurations of the single state HCl + 2 and HBr + 2 ions, calculated the proton affinity of Cl 2 and Br 2, the bond dissociation energy of Cl-ClH + and Br-BrH +, thermochemistry, and harmonic force constants and so on. The work develops the theoretic calculation of HCl + 2 and researches the possibility of existence of HBr + 2, and predicts the equilibrium structure of HBr + 2 is C s structure. Some data here are the essential to derive the analytical potential energy function for HBr + 2.

选取密度泛函方法 ,采取 6 - 311++G(2df ,2 pd)基组对单态HCl+ 2 和HBr+ 2 离子进行了理论计算。考虑到HF+ 2 离子中D∞h结构可独立存在的事实 ,文中首次对HCl+ 2 和HBr+ 2 离子的包含D∞h在内的四种可能几何构型进行了优化计算 ;求得了Cl2 与Br2 的质子亲和能及Cl—ClH+ 与Br—BrH+ 的键分离能 ,丰富和完善了对HCl+ 2 的理论计算 ,并对HBr+ 2 离子存在的可能性进行了计算研究 ,结果预言HBr+ 2 单态中Cs 结构为其平衡结构。最后给出了HCl+ 2 和HBr+ 2 的热化学数据、力常数等数值 ,并给出了基态HBr+ 2 离子的离解通道 ,从而给出其完全离解时的离解能 ,为该离子的分析势能函数的推导准备了必需的理论数据

 
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