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红外强度
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  infrared intensity
     The calculated results show that for each M-CO complex the infrared intensity of the C—O stretching mode is significantly larger than that of the M-C stretching mode and the bending modes.
     计算结果表明C—O伸缩振动的红外强度明显比M C和弯曲振动模的红外强度大 ;
短句来源
     The infrared intensity spectrum was obtained from frequencies calculation of the all-trans molecule.
     对该分子的频率进行了计算,得到了红外强度谱。
短句来源
     Optimized and calculated geometric structure and infrared spectrum of benzoic acid molecule with density functional B3LYP method on 6-311G ** base cluster level,and compared the calculated infrared frequency of each conformation of benzoic acid with actually-measured infrared spectrum,thus determined molecular structure of benzoic acid in its crystal form. At the same time,produced the infrared intensity corresponding to each kind of frequency,therefore categorized the infrared spectrum.
     用密度泛函B3LYP方法在6-311G**基组水平上对苯甲酸分子的几何结构和红外光谱进行了优化和计算,并将计算所得的苯甲酸各构象的红外频率与其实测的红外光谱进行比较,确定了在晶体中苯甲酸的分子结构,同时在计算中给出了各种频率所对应的红外强度,对光谱进行了归属.
短句来源
  infrared intensities
     The seven geometries and bonding properties of the open shell elemental cluster CNHe 2+ have been investigated by means of unrestricted second-order Moller Plesset perturbation (UMP2) method. Calculations were performed using the 6-31G ** ,6-311G ** basis sets. The harmonic vibrational frequencies, infrared intensities, and zero-point vibrational energies have been determined.
     用自旋非限制性二阶微扰方法 (UMP2 ) ,标准 6 - 311G 基 ,优化得到了含氦簇合物离子He -NC2 +的 7个不同的几何构型 ,计算得到了它们的谐振动频率、红外强度和零点能 .
短句来源
     The corresponding vibrational harmonic frequencies,infrared intensities,Ramam activities,Raman depolarizabilities and dipole moment have also been table iut at first time.
     同时首次计算给出各种稳定结构的振动频率,红外强度,拉曼活性与退极化率和偶极矩。
短句来源
     For the most stable one, vibrational frequencies and infrared intensities have been predicted.
     计算预言了最稳定构型的振动频率和红外强度.
短句来源
     The results show that the ground state is ~1A_1 with nonlinear C_(2v) structure,and the equilibrium structure is R_(Pd-H) = 0.169 3 nm,∠HPdH=29.3° for PdH_2 molecule,and that the ground state is ~2A_1 with nonlinear C_(2v) structure,and the equilibrium structure is R_(Y-H)= 0.196 2 nm,∠HYH=114.3° for YH_2 molecule. The corresponding vibrational harmonic frequencies,infrared intensities,Ramam activities,Raman depolarizabilities and dipole moment have also been worked out.
     结果表明PdH2分子基态为角形C2v结构,基态电子态为1A1,平衡几何为RPd-H=0.169 3 nm,∠HPdH=29.3,°YH2分子基态为角形C2v结构,基态电子态为2A1,平衡几何为RY-H=0.196 2nm,∠HYH=114.3.°同时计算给出各种稳定结构的振动频率,红外强度,拉曼活性与退极化率和偶极矩.
短句来源
  “红外强度”译为未确定词的双语例句
     Density functional theory BLYP (using Becke's and Lee-Yang-Parr's correlation functionals), ab initio Hartree-Fock (HF) and hybrid DFT/HF B3LYP calculations were carried out to study the structure and vibrational spectra of pyruvic acid.
     用密度泛函方法BLYP、B3LYP和从头算 Hartree-Fock (HF)方法在 6-31G基组水平 上对丙酮酸分子的几何结构(甲基的重叠式和交错式两种构象)和振动光谱分别进行了优化和计 算,并给出了各种频率所对应的红外强度及拉曼活性,对光谱进行了指认。
短句来源
     The equilibrium geometries, harmonic vibrational frequencies,intensities, net charges, bonding energies and total energies of Bullatantriol and 1 β,4 β,7 α-trihydroxyeudesmane have been investigated at the PM3 level, in line with semi-empirical of molecular orbital theory.
     用量子化学半经验方法 (PM3) ,研究了倍半萜三醇的两种异构体 :Bullatantriol和 1β ,4β ,7α -三羟基桉烷的电子结构 ,得到了它们的平衡几何构型、谐振动频率、红外强度、净电荷分布、键能和总能量 .
短句来源
     In the range of 400 - 4 000 cm-1, the IR spectra of polarized and unpolarized β-phase PVDF film (30 μm thick) have been measured. The calculated IR intensity spectrum is in good agreement with observed IR spectrum.
     在400~4000cm~(-1)范围内,对30μm厚的聚偏氟乙烯取向膜和取向极化膜进行了红外光谱的测量,红外吸收光谱和红外强度谱基本一致。
短句来源
     Obtained geometries and vibrational frequencies as well as IR intensities for ClONO_2 are in good agreement with experimental values.
     ClONO2 的几何结构、振动频率和红外强度与实验测量值符合得很好 . 找到了未曾报道的立体异构体 .
短句来源
     Harmonc vi-brational analysis has been performed onthe basis of geometry opti mization at B3LYP/6 -311 G**level . IRIn-tensities corresponding withthe calculatedfrequencies have also beenshown. The calculatedresults have been dis-cussed and comparedin detail .
     并在B3LYP/6-311G**水平上对全优化的几何构型进行简正振动频率分析,给出了各种频率所对应的红外强度,并对上述计算结果进行了比较和讨论。
短句来源
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  infrared intensity
An approximate KT value for this tautomeric equilibrium is found to be 0.016 (RHF) and 0.015 (DFT) using the infrared intensity measurement.
      
Equilibrium electrical properties (μ, αxx, and αzz) and basic spectroscopic properties (re, θe,De, and infrared intensity (I)) have been computed.
      
From the changes of infrared intensity and shift of infrared frequency seen for the polar group (P=O) one of the active sites of hydration and base of poly-U are of importance in the hydration structure.
      
Infrared intensity analysis of some MXY2 type molecules
      
Infrared intensity analysis of MXY2 type molecules has been attempted.
      
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  infrared intensities
As an example of the applicability of the molecular orbital methods toward reproducing relative infrared intensities, the spectrum of cyclopropane in the gasphase is examined.
      
Polarized basis sets and the calculation of infrared intensities from nuclear electric shielding tensors
      
Analytic evaluation of infrared intensities and polarizabilities by two-configuration self-consistent field wave functions
      
Here, analytic methods are reported for the evaluation of TCSCF infrared intensities and polarizabilities.
      
The infrared intensities of both thee' mode of Ca3 and thet2 mode of Ca4 are found to be small.
      
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Density functional theory BLYP (using Becke's and Lee-Yang-Parr's correlation functionals), ab initio Hartree-Fock (HF) and hybrid DFT/HF B3LYP calculations were carried out to study the structure and vibrational spectra of pyruvic acid. Molecular conformation calculations were made for two possible conformers (eclipsed and staggered with respect to the methyl group) of the compound Calculated results show that: the stable conformer of pyruvic acid is the eclipsed one; The BLYP/6-3iG and scaled HF/6-31G frequencies...

Density functional theory BLYP (using Becke's and Lee-Yang-Parr's correlation functionals), ab initio Hartree-Fock (HF) and hybrid DFT/HF B3LYP calculations were carried out to study the structure and vibrational spectra of pyruvic acid. Molecular conformation calculations were made for two possible conformers (eclipsed and staggered with respect to the methyl group) of the compound Calculated results show that: the stable conformer of pyruvic acid is the eclipsed one; The BLYP/6-3iG and scaled HF/6-31G frequencies correspond well with each other and with available experimental assignment of the normal vibrational modes. On the basis of the companion between calculated and experimental results, assignments of fundamental vibrational modes are examined.

用密度泛函方法BLYP、B3LYP和从头算 Hartree-Fock (HF)方法在 6-31G基组水平 上对丙酮酸分子的几何结构(甲基的重叠式和交错式两种构象)和振动光谱分别进行了优化和计 算,并给出了各种频率所对应的红外强度及拉曼活性,对光谱进行了指认。结果表明:在丙酮酸分子 的两种构象中,重叠式比较稳定。B3LYP计算得到的构型参数与实验结果比较一致;在振动频率的 计算中,BLYP标度力场所计算的非CH3伸缩振动基频预测值和实验值的平均绝对偏差为 10.4cm-1;而HF标度力场的平均绝对偏差为17.9cm-1。说明两者的结果与实验观测频率比较吻 合,但B3LYP的频率计算值偏差(38.3 cm-1)较大。根据振动频率的势能分布和红外光谱强度对此 分子的振动基频进行了理论归属。

The seven geometries and bonding properties of the open shell elemental cluster CNHe 2+ have been investigated by means of unrestricted second-order Moller Plesset perturbation (UMP2) method.Calculations were performed using the 6-31G ** ,6-311G ** basis sets.The harmonic vibrational frequencies, infrared intensities, and zero-point vibrational energies have been determined.The total energies have been performed using unrestricted Moller Plesset perturbation theory to fourth order (UMP4) and unrestricted...

The seven geometries and bonding properties of the open shell elemental cluster CNHe 2+ have been investigated by means of unrestricted second-order Moller Plesset perturbation (UMP2) method.Calculations were performed using the 6-31G ** ,6-311G ** basis sets.The harmonic vibrational frequencies, infrared intensities, and zero-point vibrational energies have been determined.The total energies have been performed using unrestricted Moller Plesset perturbation theory to fourth order (UMP4) and unrestricted coupled-cluster method (UCCD) with the polarized 6-311G(3df,2pd) basis set.The three transition states of the migration of helium in CNHe 2+ have been obtained using synchronous trasit-guided quasi-newton (STQN) method.

用自旋非限制性二阶微扰方法 (UMP2 ) ,标准 6 - 311G 基 ,优化得到了含氦簇合物离子He -NC2 +的 7个不同的几何构型 ,计算得到了它们的谐振动频率、红外强度和零点能 .用自旋非限制性四阶微扰方法 (UMP4)和偶合簇方法 (CCD) ,6 - 311G(3df,2pd)基组 ,计算了它们的总能量 .在这 7个构型中 ,有 3个是过渡态 ,它们是用SynchronousTrasit-GuidedQuasi-Newton (STQN)Methods优化得到的 .并计算得到了氦原子从直线构型He -N -C2 +到直线构型He -C -N2 +的迁移反应的势能曲线 .

The equilibrium geometries, harmonic vibrational frequencies,intensities, net charges, bonding energies and total energies of Bullatantriol and 1 β,4 β,7 α-trihydroxyeudesmane have been investigated at the PM3 level, in line with semi-empirical of molecular orbital theory. The results show that 1β,4β,7α-trihydroxyeudesmane is lower than Bullatantriol in the total energy. So 1β,4β,7α-trihydroxyeudesmane is more stable than Bullatantriol.

用量子化学半经验方法 (PM3) ,研究了倍半萜三醇的两种异构体 :Bullatantriol和 1β ,4β ,7α -三羟基桉烷的电子结构 ,得到了它们的平衡几何构型、谐振动频率、红外强度、净电荷分布、键能和总能量 .结果表明 :1β ,4β ,7α -三羟基桉烷的总能量均较低 ,其热力学稳定性较强

 
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