共查询到20条相似文献,搜索用时 11 毫秒
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Zaitseva V. A. Lovchikova L. P. Naumenko E. K. Kononovich S. I. Nikonenko S. V. Plyuta V. E. 《Journal of Applied Spectroscopy》1996,63(6):772-778
Journal of Applied Spectroscopy - 相似文献
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The equilibrium structures and the electronic, spectroscopic and thermodynamic properties of small Pun (n=2-5) molecules are systematically investigated using the methods of general gradient approximation (GGA) of density functional theory (DFT). The results show that the bond length of the lowest-energy structure of Pu2 is 2.578 AA. The ground state structure of Pu3 is a triangle with D3h symmetry, whereas for Pu4, the ground state structure is a square (D4h) and the spin polarization of 16 for molecule Pu5 with square geometry (D4h) is the most stable structure. For the ground state structures, the vibrational spectra as well as thermodynamic parameters are worked out. In addition, the values for the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) along with the energy gap of all the Pu2-5 structures are presented. The relevant structural and chemical stabilities are predicted. 相似文献
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Volodymyr Krasnoholovets 《Central European Journal of Physics》2004,2(4):698-708
Using the methods of statistical mechanics we have shown that a homogeneous water network is unstable and spontaneously disintegrates
to the nonhomogeneous state (i.e. peculiar clusters), which can be treated as an ordinary state of liquid water. The major
peculiarity of the concept is that it separates the paired potential into two independent components—the attractive potential
and the repulsive one, which in turn should feature a very different dependence on the distance from the particle (a water
molecule in the present case). We choose the interaction potential as a combination of the ionic crystal potential and the
vibratory potential associated with the elastic properties of the water system as a whole. The number ℵ of water molecules
that enters a cluster is calculated as a function of several parameters, such as the dielectric constant, the mass of a water
molecule, the distance between nearest molecules, and the vibrations of nearest molecules in their nodes. The number of H2O molecules that comprise a cluster is estimated as about ℵ ≈ 900, which agrees with the available experimental data.
Presented at the 2nd International Conference “Physics of Liquid Matter: Modern Problems” (September 2003, Kyiv, Ukraine) 相似文献
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S. G. Nedel’ko M. A. Krysyuk A. L. Apanasenko L. N. Lymarenko Z. T. Moroz 《Journal of Applied Spectroscopy》1997,64(1):55-61
Results of a study of the effect of γ-radiation on the spectral luminescence properties of cadmium tungstate crystals doped
with silver, bismuth, and molybdenum cations are presented. Spectral characteristics of the nondnnnoped crystals are briefly
described. Absorption and photo and X-ray luminescence spectra of the crystals taken before and after exposure to γ-radiation
(5.5·104 Gy) are compared. It is found that the spectral characteristics of the crystals doped with silver, bismuth, and molybdenum
cations do not change markedly after the exposure. The relation between the type of impurity-induced defects, individual characteristics
of the impurity cations, and the character of the effect of γ-radiation on the spectral luminescence properties of impure
crystals is analyzed (preliminarily).
Translated from Zhurnal Prikladnoi Spektroskopii, Vol. 64, No. 1, pp. 55–60, January–February, 1997. 相似文献