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1.
《Current Applied Physics》2015,15(7):805-810
The acoustic and thermal properties of the liquid–glass transitions of propylene glycol and its oligomers, poly (propylene glycol)s, were studied by temperature modulated DSC and Brillouin scattering. The fragility indices were determined from Angell plots using the observed modulation frequency dependence of the complex heat capacity. The variation in the glass transition temperatures is discussed on the basis of the free volume theory. The relaxation time of the structural relaxation obeys the Vogel–Fulcher law, and its high frequency end is in good agreement with the result of the dielectric measurement in the literature. The correlation between the observed thermal expansion coefficients and the glass transition temperature is discussed based on the free volume theory. The sound velocity and attenuation were accurately determined as a function of the temperature by Brillouin scattering by combination with the refractive index measurement. The relaxation dynamics were discussed by considering the relaxation from segmental motions. All of these physical properties were discussed based on the third-order anharmonicity and the Grüneisen parameter.  相似文献   
2.
基于G4方法, 计算了1,3-丁二烯框架燃烧反应机理中102个物种的热力学数据, 并考察了振动非谐性、 频率校正因子以及受阻内转动对结果的影响. 结果表明, 考虑振动非谐性或采用不同的频率校正因子, 对热力学数据的影响不大; 考虑内转动后, 对热力学数据有较大影响. 而且考虑内转动后, 得到的热力学数据与实验热力学数据吻合得更好. 用所得热力学数据模拟了1,3-丁二烯的绝热燃烧温度以及点火延迟时间, 结果显示, 要得到可靠的绝热火焰温度, 对小分子(如CO和CO2等)的热力学数据需要采用实验结果. 将用所得热力学数据模拟得到的点火延迟时间, 与机理本身的热力学数据所得点火延迟时间进行对比, 二者差别显著, 表明所得热力学数据主要通过改变一些反应的逆反应速率常数来影响点火延迟时间. 进一步确定了用所得热力学数据对点火延迟时间有显著影响的一些物种.  相似文献   
3.
利用超快泵浦探测红外光谱、稳态线性红外光谱和计算化学方法,对过渡金属羰基化合物Mn(CO)5Br和Re(CO)5Br的振动和结构动力学进行了研究. 借助羰基的两个伸缩振动峰(处于低频的A1模式和处于高频的简并E模式)进行了观测. 结果表明,在两个配合物中,A1和E模式振动峰的振动频率位置及频率差都与中心金属原子对羰基的键级和振动力常数的影响相关. 而A1模式比E模式的线宽宽一些,部分由于振动寿命的影响. 此外,从瞬态光谱中获得了振动模式依赖的对角非谐性常数,发现在两个羰基化合物中E模式的非谐性总是较小.  相似文献   
4.
The structures of pyrroleacetylene and pyrroleethylene complexes which form an NH–π hydrogen bonding were calculated by density-functional-theory calculation. The wavenumbers and absorption intensities of the fundamental and the first overtone of NH stretching of the complexes were investigated to compare effects of the hydrogen bonding on the fundamental and the first overtone of the NH stretching mode. One-dimensional Schrödinger equation in consideration of molecular vibrational anharmonicity was used for the estimation of the wavenumbers and absorption intensities of NH stretching modes of the complexes; it was found that the NH–π hydrogen-bond formation induced lower wavenumber shift for both the fundamentals and first-overtones of NH stretching mode and it increases absorption intensities of the fundamentals and decreases those of first overtones of NH stretching mode.  相似文献   
5.
We explore the pattern of size dependence of linear and non-linear optical (NLO) responses of one-electron quantum dots in two dimensions with or without anharmonicity in the confinement potential. For some fixed values of transverse magnetic field strength (ωc) and harmonic confinement potential (ω0), the influence of the size of the dot on the linear (), the first (β) and the second (γ) NLO responses of the system computed through a finite field linear variational route is analysed. Size-dependent maximization is predicted to be feasible for the quadratic hyperpolarizability.  相似文献   
6.
The work of Liu and Vikhnin [Chem. Phys. Lett. 437 (2007) 56] on anharmonic charge-transfer vibronic states in uranyl compounds is examined critically. It is concluded that there is currently no experimental evidence to justify the use of a phenomenological model of anharmonic vibronic coupling in these systems.  相似文献   
7.
In moderately strong hydrogen bonds, hydrogen bond formation increases the anharmonicity constant of the high frequency stretching vibration, significantly but not dramatically. This increase tends to increase with the strength of the hydrogen bond. The main cause of the fine structure and breadth of this band is, however, coupling with both the low frequency stretching and bending vibrations of the bridge, despite the smallness of the coupling constants. Second–order perturbation theory is sufficient to interpret the observed frequencies in the case of moderately strong hydrogen bonds. HCNHF, O–H:O, O–H:N, and N–H:N hydrogen bonds are considered.  相似文献   
8.
A theory has been given for the scattering of neutrons by anharmonic crystals, for which terms of the typeV (3) (k 1j1; —k 1j1;o j) which contribute to the sublattice displacements are not neglected. Using the standard perturbation theory in the interaction picture or Green’s function method, an expression has been derived for the differential scattering cross-section which brings in the shift and the width of the phonons in one-phonon energy exchange processes. It is shown that the sublattice displacements will modify the phase factor arising from the scattering by any atom in the unit cell, and the Debye-Waller factor also gets altered both by the sublattice displacements as well as by higher order terms arising from anharmonicity. It is shown that the differential scattering cross-section contains a term linearly depending on the third order anharmonicity coefficientV (3) (k 1j1;k 2j2;k 3j3) and neutron scattering by crystals should provide a useful method for evaluating the third order anharmonicity coefficients.  相似文献   
9.
The hydrogen fluoride dimer (HF)2 is the most completely characterized hydrogen bonded species incorporating a donor molecule and an acceptor molecule. We provide a summary of experimental and theoretical information pertinent to the fundamental and harmonic vibrational frequencies, equilibrium geometry and dissociation energiesD e andD 0 as well as a brief critical discussion including some new results on the potential function and current best estimates of experimental quantities.  相似文献   
10.
The second- and third-order elastic constants and pressure derivatives of second-order elastic constants of tetragonal β-tin have been obtained using the deformation theory. The strain energy density derived using the deformation theory is compared with the strain dependent lattice energy obtained from the elastic continuum model approximation to get the expressions for the second- and third-order elastic constants. Higher order elastic constants are a measure of the anharmonicity of a crystal lattice. The 12 non-vanishing third-order elastic constants and the six pressure derivatives of the second-order elastic constants in tetragonal β-tin are obtained in the present work and are compared with the available experimental values. The second-order elastic constant C33 obtained in the present study is in reasonable agreement with the experimental values. The third-order elastic constants are generally one order of magnitude greater than the second-order elastic constants as expected of a crystalline solid. The third-order elastic constant C333 is higher in magnitude than all other values. This shows a greater anharmonicity of β-tin along the c-axis direction of the crystal.  相似文献   
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