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自然杂化轨道     
相关语句
  natural hybrid orbital
     Natural Hybrid Orbital Study of the C-H Stretching Frequencies in Hydrocarbons and Heterosubstituted Hydrocarbons
     系列化合物C—H伸缩频率的自然杂化轨道研究
短句来源
     Natural Hybrid Orbital Analyses on D-A Adducts of Ammonia and Various Acceptors
     含氨D-A加合物的自然杂化轨道研究
短句来源
     In this paper,two kinds of Hybrid Orbital Schemes,that is,the maximum bond order hybrid orbital and the natural hybrid orbital methods are simply summerized and applied to study the structural properties of bridged bond B-X-B in some bridged boron compounds.
     本文简要阐述了最大键级杂化轨道和自然杂化轨道的两种构造方法. 具体计算了乙硼烷及其桥原子取代物B_2H_4X_2(X=F、OH、NH_2和CH_3)的最大键级、最大键级杂化轨道和自然杂化轨道.
短句来源
     Geometric configurations of the 28 compounds have been optimized by natural hybrid orbital method and at the STO-3G level of quantum chemistry. Their nuclear spin-spin coupling constants of C—F bonds have also been calculated by ab initio natural hybrid orbital method with STO-3G basis set, which can be used to set up a general equation for the calculation of spin-spin coupling coustants. Furthermore, four compounds have been chosen to verify the equation.
     本文利用自然杂化轨道以从头算级别的理论方法 ,选择较小基组STO 3G ,在此水平上对 2 8个分子进行构型优化 ,频率分析 ,并在相同水平上研究了这些分子的C—F键核自旋耦合常数 ,由此拟合出一个基于STO 3G基组水平上的计算核自旋耦合常数的公式 ,并选用 4种化合物进行检验 ,理论计算值较好地与文献值相符合。
短句来源
  natural hybrid orbitals
     The Study of the Nuclear Spin-Spin Coupling Constants Between Directly Bonded Atoms by Natural Hybrid Orbitals Ⅰ. ~(13)C-H Nuclear Spin-Spin Coupling Constants ~1J~(13)c-H
     直接键连原子间的NMR偶合常数的自然杂化轨道研究——Ⅰ.~(13)C—H核自旋偶合常数~1J_(~(13)C-H)
短句来源
     The Study of the Nuclear Spin-Spin Coupling Constants between Directly Bonded Atoms by Natural Hybrid Orbitals Ⅱ. ~(13)C-~(13)C Nuclear Spin Spin Coupling Constants ~1/~(13)c-~(13)c
     直接键连原子间的NMR偶合常数的自然杂化轨道研究——Ⅱ.C—C核自旋偶合常数~1J_(~(13)C—~(13)C)
短句来源
     THE STUDY OF THE NUCLEAR SPIN-SPIN COUPLING CONSTANTS BETWEEN DIRECTLY BONDED ATOMS BY NATURAL HYBRID ORBITALS Ⅲα─C─H Nuclear Spin-Spin Coupling Constants ~1J_(CH)
     直接键连原子间的NMR偶合常数的自然杂化轨道研究Ⅲ、α─C─H键核自旋偶合常数 ̄(1)J_(cH)
短句来源
     Based on the CNDO/2-SCF-MO calculation and the natural hybrid orbitals scheme, the simple relationships between nuclear spin-spin coupling constants 1J13c-13c and the s-characters of natural hybrid orbitals of C atoms are reported in this paper.
     在前文工作的基础上,本文利用CNDO/2分子轨道方法和自然杂化轨道方法,给出了计算一些化合物中碳—碳单键和碳—碳多重键的核自旋偶合常数~1J13的线性关系式。
短句来源
     THE STUDY OF THE NUCLEAR SPIN SPIN COUPLING CONSTANTS BETWEEN DIRECTLY BONDED ATOMS BY NATURAL HYBRID ORBITALS
     直接键连原子间的NMR偶合常数的自然杂化轨道研究V.~(13)C-~(13)C和~(13)C-~(31)P核自旋偶合常数~1J_(CC)和~1J_(CP)
短句来源
更多       
  natural hybridized orbital
     Ab initio natural hybridized orbital method with STO-3G basis set has been applied to study nuclear spin-spin coupling constants of C-P bonds, by which a general equation is set up. Furthermore, three compounds are chosen to test the equation, and the results are basically consistent with the experimental values.
     利用自然杂化轨道,以从头算级别的理论计算方法,选择较小基组STO-3G,研究了C-P(Ⅲ)键的核自旋耦合常数,并用三种化合物进行检验,理论计算值较好地与文献值相符合.
短句来源
     Ab initio natural hybridized orbital method with STO-3G basis set has been applied to study nuclear spin-spin coupling constants of C-P bonds, by which a general equation has been set up. Furthermore, three compounds have been chosen to test the equation, and the results are in basically agreement with the experimental values.
     利用自然杂化轨道 ,以从头算级别的理论计算方法 ,选择较小基组STO 3G ,研究了C -P(V)键的核自旋偶合常数 ,并用三种化合物进行验证 ,理论计算值较好地与文献值相符合。
短句来源
  “自然杂化轨道”译为未确定词的双语例句
     This paper calculated the nature hybridzations of the carbons of a few hydrocarbons with Fenske-Hall method and nature hybrid orbital theory. The linear relationship between the J(C-H) and J(C-C) of the hydrocarbons and hybridzations of C atoms is reported.
     本文使用Fenske-Hall方法和自然杂化轨道方法,计算了一些烃类化合物中碳原子的自然杂化形式,给出了J_(C-H)和J_(C-C)与碳原子杂化的线性关系式。
短句来源
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  natural hybrid orbitals
The symmetry properties of natural hybrid orbitals are discussed by means of group theory.
      
The symmetry properties of natural hybrid orbitals are discussed by means of group theory.
      
natural hybrid orbitals and natural bond orbitals also reproduce the same values of the bond orders and the valence indices which in turn are quite close to the classical values.
      


This paper calculated the nature hybridzations of the carbons of a few hydrocarbons with Fenske-Hall method and nature hybrid orbital theory. The linear relationship between the J(C-H) and J(C-C) of the hydrocarbons and hybridzations of C atoms is reported. J(C-H)=697.5P_(S_CS_H)~2-37.8Hz, J(C-C)=516P_(S_CS_H)~2-12.9Hz. The hybridzations of C atoms for methyl halides is a also calculated in this paper. There is a good linear relationship between the J(C-H) of the methyl halides and the third power of the efftective...

This paper calculated the nature hybridzations of the carbons of a few hydrocarbons with Fenske-Hall method and nature hybrid orbital theory. The linear relationship between the J(C-H) and J(C-C) of the hydrocarbons and hybridzations of C atoms is reported. J(C-H)=697.5P_(S_CS_H)~2-37.8Hz, J(C-C)=516P_(S_CS_H)~2-12.9Hz. The hybridzations of C atoms for methyl halides is a also calculated in this paper. There is a good linear relationship between the J(C-H) of the methyl halides and the third power of the efftective nuclear charge of the carbon atoms. J(C-H)=683(29+0.35Q_c)~3P_(S_HS_C)~2-39.5Hz. The factors which affects coupling constant are discussed.

本文使用Fenske-Hall方法和自然杂化轨道方法,计算了一些烃类化合物中碳原子的自然杂化形式,给出了J_(C-H)和J_(C-C)与碳原子杂化的线性关系式。J_(C-H)=697.5P_(S_CS_H)~2-37.8(Hz);J_(C-C)=516P_(S_CS_C)~2-12.9(Hz)。对卤代甲烷系列化合物的自然杂化的计算表明,其耦合常数值J_(C-H)与碳原子的有效核电荷三次方成正比关系,J_(C-H)=683×(2.9+0.35Q_c)~3×P_(S_CS_H)~2-39.50(Hz)。本文还讨论了影响耦合常数值的因素。

Based on the CNDO/2-SCF-MO calculation and the natural hybrid orbitals scheme, a cor-relativity study on the relationship of nuclear spin-spin coupling constants and s-eharacters of natural hybrid orbitals between directly bonded atoms is reported in this paper. The obtained relationship was applied to calculate 1JCH values of 75 different chemical environments. The calculated results are in good agreement with the experimental data not only for a series of unsubstituted hydrocarbons, but also for a series of...

Based on the CNDO/2-SCF-MO calculation and the natural hybrid orbitals scheme, a cor-relativity study on the relationship of nuclear spin-spin coupling constants and s-eharacters of natural hybrid orbitals between directly bonded atoms is reported in this paper. The obtained relationship was applied to calculate 1JCH values of 75 different chemical environments. The calculated results are in good agreement with the experimental data not only for a series of unsubstituted hydrocarbons, but also for a series of hetero-substituted hydrocarbons. These result were discussed in detail.

利用CNDO/2分子轨道方法和自然杂化轨道方法,计算了一系列碳氢化合物和含杂原子的碳氢化合物的自然杂化轨道。在此基础上,得到了计算~(13)C—H偶合常数~1J13_(C-H)的简单关系式。对75种不同化学环境下的~1J13_(C-H)的计算结果表明,无论是碳氢化合物系列,还是含杂原子的碳氢化合物系列,计算值与已知实验值都较为吻合。本文还对计算结果作了较详细的讨论。

Based on the CNDO/2-SCF-MO calculation and the natural hybrid orbitals scheme, the simple relationships between nuclear spin-spin coupling constants 1J13c-13c and the s-characters of natural hybrid orbitals of C atoms are reported in this paper. It is shown that the calculated results for 32 different 1JcCc values are in good agreement with the experimental data. Some discussions of the calculated results and the factors which affect the coupling constants are also reported.

在前文工作的基础上,本文利用CNDO/2分子轨道方法和自然杂化轨道方法,给出了计算一些化合物中碳—碳单键和碳—碳多重键的核自旋偶合常数~1J13的线性关系式。对32种不同碳—碳键偶合常数的计算结果表明,计算值与已知实验值相吻合。本文还对计算结果及影响偶合常数的因素作了相应的讨论。

 
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