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键计算方法
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  bond method
     A practical valence bond method, called VB-MP2, is presented.
     提出了一种经济实用的价键计算方法 VB-MP2方法 .
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  “键计算方法”译为未确定词的双语例句
     The results obtained from our study show that the valence bond theory provides a potential tool for studying the electron transfer process.
     计算结果表明,价键理论可以应用于电子转移的理论研究,而VBC IS方法是研究电子转移问题的一种合适的价键计算方法.
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  相似匹配句对
     The computation method is proposed.
     提出了计算方法
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     v was presented, and the calculation method of ?
     v的具体计算方法
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     A Discussion on Calculating Method of Molecular Bond Order
     关于分子计算方法的讨论
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     Bonded-Tableau Calculation of the Potential Energy Surfaces of H_3
     H_3势能面的方法计算
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     An Approximate Calculation for Bond Orbitals
     轨道的近似计算
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  bond method
For alkanes, alkenes, alkylbenzenes, alkylphenols, and alcohols, sets of parameters for the additive components in the Tatevskii bond method and in the method based on the Randic molecular connectivity indices were obtained.
      
Ground and excited electronic states of the allyl cation and anion, the butadiene radical cation and anion, and of the pentadienyl cation and anion have been calculated by a semiempirical valence bond method.
      
Breathing-orbital valence bond method - a modern valence bond method that includes dynamic correlation
      
This account describes the breathing-orbital valence bond (BOVB) method, a modern valence bond method that incorporates differential dynamic correlation associated with the bond making and breaking of a chemical event.
      
The method aims to combine the properties of interpretability and compactness of the classical valence bond method with good accuracy of the energetics.
      
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A practical valence bond method, called VB-MP2, is presented. The method combines valence bond method and many-body perturbation theory by using MP2 method to get the electronic correlation of inactive electrons. The bond energies of some molecules, such as F 2, Cl 2, Br 2, CH 3Li \%etc\%., are computed by using the VB-MP2 method. Testing calculations show that VB-MP2 method has the qualities of a VB method along with a quantitative advantage over VB-only method in comparison with traditional core-valence...

A practical valence bond method, called VB-MP2, is presented. The method combines valence bond method and many-body perturbation theory by using MP2 method to get the electronic correlation of inactive electrons. The bond energies of some molecules, such as F 2, Cl 2, Br 2, CH 3Li \%etc\%., are computed by using the VB-MP2 method. Testing calculations show that VB-MP2 method has the qualities of a VB method along with a quantitative advantage over VB-only method in comparison with traditional core-valence separation.

提出了一种经济实用的价键计算方法 VB-MP2方法 .将体系的电子分为非活性电子和活性电子 ,应用 MP2方法计算非活性电子的相关能效应 ,用 VB方法处理活性电子 .测试计算表明 ,该方法保持了价键方法的特点 ,且计算结果比传统的使用芯 -价分离技术的价键方法有较大的改善 .

The electron transfer process in trans alkyl chain systems was studied by valence bond theory at BOVB and VBCIS levels.For the cation systems,the results obtained with the two methods are both in good agreements with experimental values.For the anion systems,the results obtained with VBCIS method matches fairly the experimental values,while the β value of BOVB was higher than that of experiment.The results obtained from our study show that the valence bond theory provides a potential tool for studying the electron...

The electron transfer process in trans alkyl chain systems was studied by valence bond theory at BOVB and VBCIS levels.For the cation systems,the results obtained with the two methods are both in good agreements with experimental values.For the anion systems,the results obtained with VBCIS method matches fairly the experimental values,while the β value of BOVB was higher than that of experiment.The results obtained from our study show that the valence bond theory provides a potential tool for studying the electron transfer process.

应用价键理论研究直链烷烃体系的电子转移过程,直接计算得到的耦合能与实验值以及其它的理论计算结果一致.对于阳离子系列,BOVB方法和VBC IS方法都给出了与实验相符的计算结果,但对于阴离子系列,VBC IS方法的β值基本一致,而BOVB方法的β值较大.计算结果表明,价键理论可以应用于电子转移的理论研究,而VBC IS方法是研究电子转移问题的一种合适的价键计算方法.

 
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