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Ab Initio Calculations of Differential Cross Sections for Single Charge Transfer in ^3He^2+ + ^4He Collisions 下载免费PDF全文
The single charge transfer process in ^3He^2+ + ^4He collisions is investigated using the quantum-mechanical molecular- orbital close-coupling method, in which the adiabatic potentials and radial couplings are calculated by using the ab initio multireference single- and double-excitation configuration interaction methods. The differential cross sections for the single charge transfer are presented at the laboratorial energies E = 6 keV and lOkeV for the projectile ^3He^2+. Comparison with the existing data shows that the present results are better in agreement with the experimental measurements than other calculations in the dominant small angle scattering, which is attributed to the accurate calculations of the adiabatic potentials and the radial couplings. 相似文献
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This paper performs multi-reference second-order perturbation theory calculations on the ground state and a number of low-lying excited states of HSCH3 molecule, and calculates the vertical excitation energies and low-energy potential-energy curves, based on which the photodissociation channels of HSCH3 at 193,222,248 nm are clarified. 相似文献
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Electronic Curves Crossing in Methyl Iodide by Spin--Orbit Ab Initio Calculation 总被引:1,自引:0,他引:1 下载免费PDF全文
An ab initio investigation of electronic curve crossing in a methyl iodide molecule is carried out using spin-orbit multiconfigurational quasidegenerate perturbation theory. The one-dimensional rigid potential curves and optimized effective curves of low-lying states, including spin-orbit coupling and relativistic effects, are calculated. The spin-orbit electronic curve crossing between ^3Qo+ and ^1Q1, and the shadow minimum in potential energy curve of ^3Qo+ at large internuclear distance are found in both sets of the curves according to the present calcu- lations. The crossing position is in the range of Re-1 = 0.2370 3:0.0001 nm. Comparisons with other reports are presented. 相似文献
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镜片颜色深浅对立体视觉影响的光谱学研究 总被引:1,自引:0,他引:1
利用紫外-可见吸收光谱技术,对红、黄、蓝三种色系中颜色深浅不同且焦度为零的眼镜片,进行了紫外-可见光吸光度的研究;并从医学角度研究比较了人配戴同一色系颜色深浅不同的镜片对立体视觉的影响。研究发现:黄、蓝两色系的镜片,深色样品和浅色样品在紫外光区吸光度基本一致;在可见光区550nm处,深色样品的吸光度大于浅色样品的吸光度。红色系的镜片,在紫外光区浅色样品吸光度高于深色样品吸光度;在可见光区550nm处,浅色样品吸光度仍然高于深色样品的吸光度。人配戴黄、蓝两色系的浅色镜片,其立体视觉优于配戴此两色系中的深色镜片;人配戴红色系的深色镜片,其立体视觉优于配戴此色系的浅色镜片。结果表明:眼镜片颜色深浅对立体视觉的影响,主要取决于人类眼睛最敏感光波550nm处镜片的吸光度,吸光度愈高,镜片对立体视觉的影响愈大。 相似文献
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We perform an experimental study on high-order harmonic generation (HHG) of aligned acetylene molecules induced by a 35-fs 800-nm strong laser field, by using a home-built HHG spectrometer. It is observed that the molecular HHG probability declines with increasing the laser ellipticity, which is in consistence with the deduction from the well-known tunneling-plus-rescattering scenario. By introducing a weak femtosecond laser pulse to nonadiabatically align the molecules, we investigated the molecular orbital effect on the HHG in both linearly and elliptically polarized driving laser fields. The results show that the harmonic intensity is maximum for the molecular axis aligned perpendicularly to the laser electric field. It indicates that both the highest occupied molecular orbitals (HOMO) and HOMO-1 contribute to the strong-field HHG of acetylene molecules. Our study should pave the way for understanding the interaction of molecules with ultrafast strong laser fields. 相似文献
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Ab initio MRCI+Q study on potential energy curves and spectroscopic parameters of low-lying electronic states of CS+ 下载免费PDF全文
Carbon monosulfide molecular ion (CS+), which plays an important role in various research fields, has long been attracting much interest. Because of the unstable and transient nature of CS+, its electronic states have not been well investigated. In this paper, the electronic states of CS+ are studied by employing the internally contracted multireference configuration interaction method, and taking into account relativistic effects (scalar plus spin–orbit coupling). The spin–orbit coupling effects are considered via the state-interacting method with the full Breit–Pauli Hamiltonian. The potential energy curves of 18 Λ–S states correlated with the two lowest dissociation limits of CS+ molecular ion are calculated, and those of 10 lowest Ω states generated from the 6 lowest Λ–S states are also worked out. The spectroscopic constants of the bound states are evaluated, and they are in good agreement with available experimental results and theoretical values. With the aid of analysis of Λ–S composition of Ω states at different bond lengths, the avoided crossing phenomena in the electronic states of CS+ are illuminated. Finally, the single ionization spectra of CS (X1Σ+) populating the CS+(X2Σ1/2+, A2Π3/2, A2Π1/2, and B2Σ1/2+) states are simulated. The vertical ionization potentials for X2Σ1/2+, A2Π3/2, A2Π1/2, and B2Σ1/2+ states are calculated to be 11.257, 12.787, 12.827, and 15.860 eV, respectively, which are accurate compared with previous experimental results, within an error margin of 0.08 eV~0.2 eV. 相似文献
20.
Theoretical study of potential energy curves,spectroscopic constants,and radiative lifetimes of low-lying states in SeO molecule 下载免费PDF全文
The low-lying potential energy curves of SeO molecule are computed by means of ab initio multireference configuration interaction technique, taking into account relativistic (scalar plus spin-orbit coupling) effects. The spectroscopic constants of Ω states for X3Σ-, a1Δ, b1Σ+, A3Π, A'3Δ, and A"3Σ+ states are obtained, and they are in good accordance with available experimental values. The Franck-Condon factors and transition dipole moments to the ground state are computed, and the natural radiative lifetimes of low-lying Ω states are theoretically obtained. Comparisons of the natural lifetimes of Ω states with previous experimental results and those of isovalent TeO molecule are made. 相似文献