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1.
2.
More than 250 rotationally resolved vibrational bands of the A2B2-X2A1 electronic transition of 15NO2 have been observed in the 14 300-18 000 cm−1 range. The bands have been recorded in a recently constructed setup designed for high resolution spectroscopy of jet cooled molecules by combining time gated fluorescence spectroscopy and molecular beam techniques. The majority of the observed bands has been rotationally assigned and can be identified as transitions starting from the vibrational ground state or from vibrationally excited (hot band) states. An exceptionally strong band is located at 14 851 cm−1 and studied in more detail as a typical benchmark transition to monitor 15NO2 in atmospheric remote sensing experiments. Standard rotational fit routines provide band origins, rotational and spin rotation constants. A subset of 177 vibronic levels of 2B2 vibronic symmetry has been analyzed in the energy range between 14 300 and 17 250 cm−1, in terms of integrated density and using Next Neighbor Distribution. It is found that the overall statistical properties and polyad structure of 15NO2 are comparable to those of 14NO2 but that the internal structures of the polyads are completely different. This is a direct consequence of the X2A1-A2B2 vibronic mixing. 相似文献
3.
Q. Sun Q. Wang X.G. Gong V. Kumar Y. Kawazoe 《The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics》2002,18(1):77-81
We report results of the atomic and electronic structures of Al7C cluster using ab initio molecular dynamics with ultrasoft pseudopotentials and generalized gradient approximation. The lowest energy structure is
found to be the one in which carbon atom occupies an interstitial position in Al7 cluster. The electronic structure shows that the recent observation [Chem. Phys. Lett. 316, 31 (2000)] of magic behavior of Al7C- cluster is due to a large highest occupied and lowest unoccupied molecular orbital (HOMO-LUMO) gap which makes Al7C- chemically inert. These results have further led us to the finding of a new neutral magic cluster Al7N which has the same number of valence electrons as in Al7C- and a large HOMO-LUMO gap of 1.99 eV. Further, calculations have been carried out on (Al7N)2 to study interaction between magic clusters.
Received 28 July 2001 相似文献
4.
A new speckle shearing interferometer with simple setup is proposed. The interferometer can be converted easily from a speckle referenced speckle pattern interferometer into a speckle shearing interferometer and vice versa. A beamsplitter and a mirror are used to generate the shear. The amount of shear can be adjusted by simply rotating the mirror. The costs involved are low and it is particularly useful for fast inspection in non-destructive testing of structural integrity. Both the theoretical studies of the method of measurement and the experimental results are presented. 相似文献
5.
F. Trani G. Cantele D. Ninno G. Iadonisi 《Physica E: Low-dimensional Systems and Nanostructures》2004,22(4):808-814
In this paper we report on tight-binding calculations of lowest unoccupied molecular orbitals states for silicon ellipsoidal nanocrystals. The electronic structure has been calculated for different nanocrystal shapes either keeping constant or varying the number of silicon atoms. We have found that changing the ellipsoid aspect ratio a non-obvious energy level structure is obtained. The implications for the infrared optical transitions and their relationship with the polarization of the radiation involved are discussed. 相似文献
6.
用量子化学从头算方法在B3LYP/6 311G 的水平上 ,研究了RuH2 和RuN2 可能的电子组态和光谱性质 .结果表明 ,RuH2 的3 B2 和5Σ-态对应于静电作用的物理吸附态 .RuN2 的一重态和三重态的计算结果跟钌单晶面上的实验值相接近 .而RuN2 在C∞v对称性时 ,五重态5Σ-的计算频率比实验值稍低 .在C2v对称性时 ,五重态的计算频率值则更低 ,3 B2 和5A1态不能稳定存在 相似文献
7.
Determination of electronic structure of ozone related geometry is the main subject in this research. The proposed electronic structure must satisfy the experimental geometry, explain the excellent oxidizing properties of ozone, and can also explain the capability of additional reaction with unsaturated hydrocarbons. The potential energy surface of singlet and triplet state of ozone has been studied in order to check the correctness of the proposed structure. The proposed electronic structure of ozone is capable of explaining the oxidizing behavior of ozone in visible wavelength (daylight) 430–700 nm. For comparison, the other proposed structure of ozone in literature such as Pauling, Linnett and Weinhold has also been discussed. The main method used in this research is well-known density functional procedure, B3LYP, which takes the electron correlation aspect into consideration. The polarization and diffused functions are included in the basis set, 6-311++G**. The obtained geometry is a bent and cumulated double bond with inter-bond angle 118.42° (1.39%), and bond length 1.256 Å (1.72%). The obtained results revealed that frontier orbital theory is a proper tool for explaining the addition reaction. 相似文献
8.
Electronic properties of model quantum-dot structures in zero and finite magnetic fields 总被引:1,自引:0,他引:1
H. Saarikoski E. Räsänen S. Siljamäki A. Harju M.J. Puska R.M. Nieminen 《The European Physical Journal B - Condensed Matter and Complex Systems》2002,26(2):241-252
We have computed electronic structures and total energies of circularly confined two-dimensional quantum dots and their lateral
dimers in zero and finite uniform external magnetic fields using different theoretical schemes: the spin-density-functional
theory (SDFT), the current-and-spin-density-functional theory (CSDFT), and the variational quantum Monte Carlo (VMC) method.
The SDFT and CSDFT calculations employ a recently-developed, symmetry-unrestricted real-space algorithm allowing solutions
which break the spin symmetry. Results obtained for a six-electron dot in the weak confinement limit and in zero magnetic
field as well as in a moderate confinement and in finite magnetic fields enable us to draw conclusions about the reliability
of the more approximative SDFT and CSDFT schemes in comparison with the VMC method. The same is true for results obtained
for the two-electron quantum dot dimer as a function of inter-dot distance. The structure and role of the symmetry-breaking
solutions appearing in the SDFT and CSDFT calculations for the above systems are discussed.
Received 16 October 2001 and Received in final form 17 January 2002 相似文献
9.
Ben-Yuan Gu Yao Lu Tzong-Jer Yang 《The European Physical Journal B - Condensed Matter and Complex Systems》2002,26(4):493-502
We present numerical investigations of the transmission properties of electrons in a normal quantum wire tangentially attached
to a superconductor ring threaded by magnetic flux. A point scatterer with a δ -function potential is placed at node to model
scattering effect. We find that the transmission characteristics of electrons in this structure strongly depend on the normal
or superconducting state of the ring. The transmission probability as a function of the energy of incident electrons, in the
case of a superconductor ring threaded by one quantum magnetic flux, emerges one deep dip, imposed upon the first broad bump
in spectrum. This intrinsic conductance dip originates from the superconductor state of the ring. When increasing the magnetic
flux from one quantum magnetic flux to two, the spectrum shifts toward higher energy region in the whole. This conductance
dip accordingly shifts and appears in the second bump. In the presence of a point-scatterer at the node, the spectrum is substantially
modified. Based on the condition of the formation of the standing wave functions in the ring and the broken of the time-reserve
symmetry of Schr?dinger equation after switching magnetic flux, the characteristics of transmission of electrons in this structure
can be well understood.
Received 6 November 2001 相似文献
10.
Makoto Sakata Takafumi Itsubo Yutakata Moritomo Yasuo Ohishi 《Journal of Physics and Chemistry of Solids》2004,65(12):1973-1976
The experimental and analytical method of the high-pressure powder experiment at BL10XU, SPring-8, is described. There is no doubt that BL10XU must be one of the most appropriate beam lines for high pressure X-ray diffraction experiment taking advantage of third generation synchrotron source. As an example of the advanced charge density study under high pressure, the structural change of Cs2Au2Br6 by applying pressure is studied by Rietveld/MEM analysis. It reveals that the structural change of Cs2Au2Br6 by applying pressure occurs basically at electron level, such as valence state change and chemical bonding, which may be called the electronic phase transition. 相似文献