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61.
62.
首先用BFW势函数形式拟合了在CCSD(T)/aug-cc-pVQZ理论水平下计算的He-HCl相互作用能数据,获得了He原子与HCl分子相互作用的各向异性势;然后采用CC近似方法计算了He-HCl碰撞体系的微分散射截面和分波散射截面,并总结了分波散射截面的变化规律.结果表明,拟合势不但表达形式简洁,而且较好地描述了He-HCl系统相互作用的各向异性特征;利用碰撞体系分子间势的量子化学从头计算结果,可解决势能参数难以确定的问题.对进一步研究原子与分子碰撞机理有一定参考价值.
关键词:
各向异性势
势能参数
密耦近似
分波散射截面 相似文献
63.
64.
W. Kockelmann M. Hofmann O. Moze S.J. Kennedy K.H.J. Buschow 《The European Physical Journal B - Condensed Matter and Complex Systems》2002,30(1):25-32
The element distributions and the magnetic ordering behaviour of compounds RNi10Si2 (R
=
Tb, Dy, Ho, Er, Tm) have been studied by neutron powder diffraction down to temperatures of 1.6 K. The compounds crystallize
in an ordered variant of the ThMn12 structure type in the tetragonal space group P4/nmm. An ordered 1:1 distribution of Ni and Si on sites 4d and 4e, respectively,
corresponds to a modulation vector [0, 0, 1] with respect to the space group I4/mmm of the ThMn12 structure. TbNi10Si2 orders antiferromagnetically below T
N
= 4.5 K with a magnetic propagation vector of [0, 0, 1/2]. The magnetic Tb moments, 8.97(2) /Tb atom at 1.6 K, are aligned along the c-axis. The Ni sites in TbNi10Si2 do not carry any ordered magnetic moments. The compounds with R
=
Dy, Ho, Er, and Tm are paramagnetic down to 1.6 K and 3.0 K, respectively.
Received 10 July 2002 / Received in final form 12 September 2002 Published online 29 October 2002 相似文献
65.
Wang X. Yang S. Wang J. Li M. Jiang X. Du G. Liu X. Chang R.P.H. 《Optical and Quantum Electronics》2002,34(9):883-891
High quality ZnO film was deposited by plasma-assisted metal-organic chemical vapor deposition (MOCVD). We observed a dominant peak at 34.6° due to (0 0 2) ZnO, which indicated that the growth of ZnO film was strongly C-oriented. The full-width at half-maximum (FWHM) of the -rocking curve was 0.56° indicating relatively small mosaicity. Photoluminescence (PL) measurement was performed at both room temperature and low temperature. Ultraviolet (UV) emission at 3.30 eV was found with high intensity at room temperature while the deep level transition was weakly observed at 2.513 eV. The ratio of the intensity of UV emission to that of deep level emission was as high as 193, which implied high quality of ZnO film. From PL spectrum at 10 K, we observed A-exciton emission at 3.377 eV and D°X bound exciton transition at 3.370 eV. The donor–acceptor transition and LO phonon replicas were observed at 3.333 and 3.241 eV respectively. Raman scattering was performed in back scattering at room temperature. The E2, A1(LO) and A1(TO) mode was seen at 437.6, 575.8 and 380 cm–1 respectively. In comparison with Raman spectrum of ZnO powder, we found that ZnO film was nearly free of strain, which indicated high crystal quality. 相似文献
66.
Ruckert T. Keune W. Sahoo B. Sturhahn W. Toellner T. S. Alp E. E. Röhlsberger R. 《Hyperfine Interactions》2002,144(1-4):65-76
Hyperfine Interactions - Nuclear resonant inelastic X-ray scattering (NRIXS) of 14.4125 keV synchrotron radiation was used to measure directly the partial vibrational density of states (VDOS),... 相似文献
67.
M Büttiker 《Pramana》2002,58(2):241-257
We introduce a hierarchy of density of states to characterize the charge distribution in a mesoscopic conductor. At the bottom
of this hierarchy are the partial density of states which represent the contribution to the local density of states if both
the incident and the out-going scattering channel is prescribed. The partial density of states play a prominent role in measurements
with a scanning tunneling microscope on multiprobe conductors in the presence of current flow. The partial density of states
determine the degree of dephasing generated by a weakly coupled voltage probe. In addition the partial density of states determine
the frequency-dependent response of mesoscopic conductors in the presence of slowly oscillating voltages applied to the contacts
of the sample. The partial density of states permit the formulation of a Friedel sum rule which can be applied locally. We
introduce the off-diagonal elements of the partial density of states matrix to describe charge fluctuation processes. This
generalization leads to a local Wigner-Smith life-time matrix. 相似文献
68.
Alp E. E. Sturhahn W. Toellner T. S. Zhao J. Hu M. Brown D. E. 《Hyperfine Interactions》2002,144(1-4):3-20
Nuclear resonant inelastic X-ray scattering of synchrotron radiation is being applied to ever widening areas ranging from
geophysics to biophysics and materials science. Since its first demonstration in 1995 using the 57Fe resonance, the technique has now been applied to materials containing 83Kr, 151Eu, 119Sn, and 161Dy isotopes. The energy resolution has been reduced to under a millielectronvolt. This, in turn, has enabled new types of
measurements like Debye velocity of sound, as well as the study of origins of non-Debye behavior in presence of other low-energy
excitations. The effect of atomic disorder on phonon density of states has been studied in detail. The flux increase due to
the improved X-ray sources, crystal monochromators, and time-resolved detectors has been exploited for reducing sample sizes
to nano-gram levels, or using samples with dilute resonant nuclei like myoglobin, or even monolayers. Incorporation of micro-focusing
optics to the existing experimental setup enables experiments under high pressure using diamond-anvil cells. In this article,
we will review these developments.
This revised version was published online in August 2006 with corrections to the Cover Date. 相似文献
69.
Franz H. Asthalter T. Dommach M. Ehnes A. Messel K. Sergueev I. 《Hyperfine Interactions》2002,141(1-4):131-134
The present status of the new nuclear resonance beamline PETRA 1 at HASYLAB, DESY, Hamburg is described. Besides an overview
of the experimental setup some examples of recent experiments are given. Those cover the main applications, i.e., inelastic
scattering from iron alloys and quasielastic scattering from glass-forming liquids.
This revised version was published online in August 2006 with corrections to the Cover Date. 相似文献
70.
Deák L. Bottyán L. Major M. Nagy D. L. Spiering H. Szilágyi E. Tanczikó F. 《Hyperfine Interactions》2002,144(1-4):45-52
Hyperfine Interactions - Synchrotron Mössbauer Reflectometry (SMR), the grazing incidence nuclear resonant scattering of synchrotron radiation, can be applied to perform depth-selective phase... 相似文献