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1.
用EHMO方法计算了M~+TCNQ~-晶体中四腈基对苯醌二甲烷(TCNQ)准一维一单元组和两单元组结构的能级.结果显示,两单元组结构的能量较低,即Peierls相变会自然发生,但相变前后的一单元组结构和两单元组结构的Fermi能级并不改变. 相似文献
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吴国祯 《原子与分子物理学报》1988,(1)
本文导出了多核体系中单电子能量的解析隐函数表示。运用这方法,对H_2~+分子的基态能量做了计算,结果是好的。此外,还对H(?)ckel模型的成键、非键和反键轨道的能量做了计算。本文所提示的方法对于计算和键长、健角有关的势垒课题将是方便的。 相似文献
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Temporal electronic structure of non-resonant Raman excited virtual state of P-nitroaniline by 514 nm excitation via bond polarisabilities 下载免费PDF全文
We have studied the temporal bond polarisabilities of para-nitroaniline from the Raman intensities by the algorithm proposed by Wu et al.in 1987 (Tian B,Wu G,Liu G 1987 J.Chem.Phys.87 7300).The bond polarisabilities provide much information concerning the electronic structure of the non-resonant Raman excited virtual state.At the initial moment by the 514.5 nm excitation,the tendency of the excited electrons (mapped out by the bond polarisabilities) is to spread to the molecular periphery,and the electronic structure of the Raman virtual state is close to the pseudo-quinonoidic state.When the final stage of relaxation is approached,the bond polarisabilities of those peripheral bonds relax faster than those closer to the molecular core,the phenyl ring.The molecule is in the benzenoidic form as demonstrated by the bond polarisabilities after relaxation. 相似文献
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Global dynamical analysis of vibrational manifolds of HOCl and HOBr under anharmonicity and Fermi resonance:the dynamical potential approach 下载免费PDF全文
The vibrational dynamics of HOCl and HOBr between bending and OCl/OBr stretching coordinates with anharmonicity and Fermi coupling is studied with the classical dynamical potential approach. The quantal vibrational dynamics is mostly mapped out by the classical nonlinear variables such as fixed points, except for the state energies, which are quantized. This approach is global in the sense that the focus is on a set of levels instead of individual ones. The dynamics of HOBr is demonstrated to be less complicated. The localized modes along the OCl/OBr stretching coordinates are also shown to have O-Br bonds more prone to dissociation. 相似文献
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Correlation between Chaotic Dynamics and Level Spacings: the Lyapunov and Dixon Dip Approaches to Highly Excited Vibration of Deuterium Cyanide 下载免费PDF全文
Chaotic dynamics of highly excited vibration of deuterium cyanide is explored by two independent approaches: (1) the Lyapunov analysis, based on the classical phase space for the levels, and (2) the Dixon dip analysis based on the concepts of pendulum dynamics and quantized levels. The results show that there is evident correlation between these two algorithms. We also propose that the reciprocal of energy difference between two nearby Dixon dips can be taken as a qualitative measure for the degree of dynamical chaos. 相似文献