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1.
本文讨论了在实轴上具有紧支集的势的薛定谔算子的极点散射问题. 本文旨在将狄利克雷级数理论与散射理论相结合, 文中运用了Littlewood的经典方法得到关于极点个数的新的估计. 本文首次将狄利克雷级数方法用于极点估计, 由此得到了极点个数的上界与下界, 这些结果改进和推广了该论题的一些相关结论. 相似文献
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By using the B3P86/aug-cc-pvtz method,the accurate equilibrium geometry of the AlSO(CS,X2A″) molecule has been calculated and compared with available theoretical values.The obtained results show that the AlSO molecule has a most stable structure with bond lengths of R OAl = 0.1864 nm,R OS = 0.1623 nm,R AlS = 0.2450 nm,together with a dissociation energy of 13.88 eV.The possible electronic states and their reasonable dissociation limits for the ground state of the AlSO molecule were determined based on the principle of atomic and molecular reaction statics.The analytic potential energy function of the AlSO molecule was derived by the many-body expansion theory and the contour lines were constructed for the first time,which show the internal information of the AlSO molecule,including the equilibrium structure and stable point.The analysis demonstrates that the obtained potential energy function of AlSO is reasonable and successful and the present investigations provide important insights for further study on molecular reaction dynamics. 相似文献
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This paper carries out first principles calculation of the structure,electronic and optical properties of Be x Zn 1 x O alloys based on the density-functional theory for the compositions x = 0.0,0.25,0.5,0.75,1.0.The lattice constants deviations of alloys obey Vegard’s law well.The Be x Zn 1 x O alloys have the direct band gap(Γ-Γ) character,and the bowing coefficients are less than the available theoretical values.Moreover,it investigates in detail the optical properties(dielectric functions,absorption spectrum and refractive index) of these ternary mixed crystals.The obtained results agree well with the available theoretical and experimental values. 相似文献
5.
Spectroscopic investigations on NO+(x1∑+,a3∑+,A1Ⅱ) ion using multi-reference configuration interaction method and correlation-consistent sextuple b 下载免费PDF全文
Three low-lying electronic states (x1∑+,a3∑+,and A1Ⅱ) of NO+ ion are studied using the complete active space self-consistent-field (CASSCF) method followed by highly accurate valence internally contracted multi-reference configuration interaction (MRCI) approach in combination of the correlation-consistent sextuple basis set augmented with diffuse functions, aug-cc-pV6Z. The potential energy curves (PECs) of the NO+(x1∑+,a3∑+,A1Ⅱ) are calculated. Based on the PECs, the spectroscopic parameters Re, De, ωe, ωeχe, α e, Be, and D0 are reproduced, which are in excellent agreement with the available measurements. By numerically solving the radial Schrödinger equation of nuclear motion using the Numerov method, the first 20 vibrational levels, inertial rotation and centrifugal distortion constants of NO+(x1∑+,a3∑+,A1Ⅱ) ion are derived when the rotational quantum number J is equal to zero (J = 0) for the first time, which accord well with the available measurements. Finally, the analytical potential energy functions of these states are fitted, which are used to accurately derive the first 20 classical turning points when J = 0. These results are compared in detail with those of previous investigations reported in the literature. 相似文献
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本文回顾了原子碰撞方面的研究工作,评述了近年来这一领域中的若干进展。目前原子碰撞的研究成果已被广泛应用到化学动力学、气体激光器、激光同位素分离、重离子加速器等方面。本文讨论了慢电子被原子散射的物理模型。考虑到在入射电子作用下靶原子的极化效应,入射电子与靶原子的电子间的交换作用和入射电子波的畸变,得到了入射电子与靶原子相互作用的解析势能函数,并讨论了氦、氩、锂、钠等原子对慢电子散射的最近研究成果。 相似文献
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基于Huxley势函数的拟合势,通过精确度较高的密耦近似方法计算了入射能量为50meV和150meV时,氦原子的四种同位素3He,4He,9He,10He与HCl分子碰撞体系的激发分波截面.通过分析不同能量下,各碰撞体系分波截面的差异,探讨了不同入射能量时He的同位素对He-HCl碰撞体系的分波截面的影响,总结出其分波截面随量子数和体系约化质量的变化规律. 相似文献
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采用超分子单双迭代(包括非迭代三重激发)耦合簇理论CCSD(T)方法,选择由原子中心高斯函数和高斯键函数3s3p2d1f组成的大基组,计算了He-H2(D2,T2)碰撞体系的H2分子取不同键长时的相互作用势能面.运用Tang-Toennies势模型和非线性最小二乘法拟合构造了He与同位素分子H2(D2,T2)在质心坐标系下的振转相互作用势.通过密耦计算得
关键词:
高斯键函数
Tang-Toennies势函数
分波截面
碰撞参数 相似文献
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Structural, electronic, and magnetic properties of boron cluster anions doped with aluminum: BnAl- (2≤n≤9) 下载免费PDF全文
The geometrical structures, relative stabilities, electronic and magnetic properties of small B n Al (2 ≤ n ≤ 9) clusters are systematically investigated by using the first-principles density functional theory. The results show that the Al atom prefers to reside either on the outer-side or above the surface, but not in the centre of the clusters in all of the most stable B n Al (2 ≤ n ≤ 9) isomers and the one excess electron is strong enough to modify the geometries of some specific sizes of the neutral clusters. All the results of the analysis for the fragmentation energies, the second-order difference of energies, and the highest occupied-lowest unoccupied molecular orbital energy gaps show that B 4 Al and B 8 Al clusters each have a higher relative stability. Especially, the B 8 Al cluster has the most enhanced chemical stability. Furthermore, both the local magnetic moments and the total magnetic moments display a pronounced odd-even oscillation with the number of boron atoms, and the magnetic effects arise mainly from the boron atoms except for the B 7 Al and B 9 Al clusters. 相似文献