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硝基氢
相关语句
  nitryl hydride
     Mechanism of the Isomerization in Plane of Nitryl Hydride
     硝基氢面内异构化反应机理的研究
短句来源
     VIBRATIONAL SPECTRA STUDY OF THE ISOMERIZATIONAL REACTION OF NITRYL HYDRIDE
     硝基氢异构化反应机理中振动模式和频率的分析
短句来源
     The results of an ab intio MO study of the isomerization and dissociation reaction of nitryl hydride(HNO2)has been reported. It is found that,at 6-31G level, the energy barrier from nitryl hydride HNO_2 to trans-HONO is 292 kJ/mol,and it does not dissociat to H+NO2 or O+HNO easily.
     用从头计算方法对硝基氢(HNO2)体系的异构化及分解反应进行了研究,在6-31G水平上,该化合物异构化为反式亚硝酸的势垒为292kJ/mol,且不易分解为H+NO2或O+HNO。
短句来源
     The isomerization in plane of singiet nitryl hydride(HNO2)has been studied byusing ab initio method at MP2 level with 6-31G(d) basis set. The calculation indicates that the reaction is exothermic by 10.76kJ/mol,the energy barrier is 227.86kJ/mol,and nitryl hydride is not easily isomerized in plane to rtans-HONO. 
     用量子化学从头算方法,在MP2/6-31G*水平上,对硝基氢单重态面内异构化反应进行了研究.计算结果表明:硝基氢单重态面内异构化反应为放热反应,反应势垒为227.86kJ/mol,硝基氢不易面内异构化为反式亚硝酸.
短句来源
  “硝基氢”译为未确定词的双语例句
     Mechanism of the lsomerization of Nitryl Hydride
     硝基氢异构化反应的理论研究
短句来源
  相似匹配句对
     Mechanism of the lsomerization of Nitryl Hydride
     硝基异构化反应的理论研究
短句来源
     Catalytic Transfer Hydrogenation of Aromatic Nitro-compounds
     芳族硝基化合物的催化转移还原法
短句来源
     hydrogen britteness
    
短句来源
     hydrogen flame ionization detector.
     火焰离子化检测器。
短句来源
     Nitro-cellulose wood coatings
     硝基木器漆
短句来源
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The results of an ab intio MO study of the isomerization and dissociation reaction of nitryl hydride(HNO2)has been reported. It is found that,at 6-31G level, the energy barrier from nitryl hydride HNO_2 to trans-HONO is 292 kJ/mol,and it does not dissociat to H+NO2 or O+HNO easily.

用从头计算方法对硝基氢(HNO2)体系的异构化及分解反应进行了研究,在6-31G水平上,该化合物异构化为反式亚硝酸的势垒为292kJ/mol,且不易分解为H+NO2或O+HNO。

The isomerization in plane of singiet nitryl hydride(HNO2)has been studied byusing ab initio method at MP2 level with 6-31G(d) basis set.The calculation indicates that the reaction is exothermic by 10.76kJ/mol,the energy barrier is 227.86kJ/mol,and nitryl hydride is not easily isomerized in plane to rtans-HONO.

用量子化学从头算方法,在MP2/6-31G*水平上,对硝基氢单重态面内异构化反应进行了研究.计算结果表明:硝基氢单重态面内异构化反应为放热反应,反应势垒为227.86kJ/mol,硝基氢不易面内异构化为反式亚硝酸.

The vibrational spectra study of the isomerization reaction of nitryl hydride is presented in this paper. The isomerizational reaction includes old bond rupture, new bond formation and electronic transfer in the intramolecule. For the isomerizational reaction, the vibrational modes, the vibrational frequencies and the force constants of the reactant, the transition states and product are analyzed. The relationship and the change among them can confirm the rupture of bond, the formation of bond and the process...

The vibrational spectra study of the isomerization reaction of nitryl hydride is presented in this paper. The isomerizational reaction includes old bond rupture, new bond formation and electronic transfer in the intramolecule. For the isomerizational reaction, the vibrational modes, the vibrational frequencies and the force constants of the reactant, the transition states and product are analyzed. The relationship and the change among them can confirm the rupture of bond, the formation of bond and the process of electron transfer.

用密度泛函理论 (DFT)方法 ,对硝基氢的异构化反应机理中振动模式进行了分析 .该异构化反应伴随着旧键的断裂和新键的形成 ,并在分子内发生电子的转移 .对异构化过程中反应物、过渡态和产物的振动频率、键的力常数进行了分析 ,从而对各种振动模式进行了指认 ,可以确定键的断裂、形成情况和电子转移的过程 .

 
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