Fidelity and Mutual Entropy in Mixed States for Fermi-resonance Coupling Vibrations of CS2

states of Fermi-resonance coupling vibrations in molecule CS₂. It is demonstrated that those fidelities are dominant-positively correlated with each other, one of which by Wang et al. (Phys. Lett. A 373, 58 (2008)) is the most striking in dominant anti-correlation with quantum mutual entropy. That is useful for molecular quantum computing and quantum information.     

Large-angle channeling radiation from relativistic electrons in optically transparent crystals

In the work within the frame of quantum electrodynamics are obtained new formulae describing the large-angle photon emission from channeled electrons with taking into account of the dispersion of refractive index. Calculations based on these formulae show that the spectral and angular distributions of large-angle optical and ultraviolet radiation from planar channeled sub-GeV electrons in optically transparent crystal reflect the band structure of transverse energy levels of channeled electrons. Comparison with ordinary Cherenkov radiation spectrum reveals that channeling (depending on the beam energy) leads to sufficient change of the large-angle emission spectrum.     

Computational Studies on the Ground State Tautomer,Hydrogen Conformations and Vibrational Spectroscopic Analysis of Antitumor Agents:3-Deazauracil and 6-Azauracil

The ground state hydrogen conformations and vibrational analysis of 3-deazauracil (3DAU) and 6-azauracil (6AU) tautomers (4-enol and 2,4-diol forms) have been calculated using ab initio Hartree-Fock (HF) and density functional theory (B3LYP) methods with 6-311++G(d,p) basis set level. The calculations have shown that the most probably preferential tautomer of 3DAU and 6AU are the 4-enol form, which gives best fit to the corresponding experimental data. The ground state conformer of the 2,4-diol form has two O-H bonds which are oriented externally and internally (to the N-H bond). The vibrational analyses of the ground state conformer of each tautomeric form of 3DAU and 6AU were done and their optimized geometry parameters (bond lengths and bond angles) were given. Furthermore, from the correlations values it was concluded that the B3LYP method is superior to the HF method for both the vibrational frequencies and the geometric parameters.     

氪原子的近红外吸收光谱的研究

本文利用浓度调制的万法测量了氪原子在11870～12700 cm~(-1)波段的高分辨连续吸收光谱.在实验中,通过对氪气和氦气混合气体进行放电的方法制备氪原子.总共测量了120根氦原子吸收谱线,其中33根谱线是已被报道过的,45根新测量的谱线可以通过已知的氪原子能级进行标定,其它剩下的42根新测量的谱跃迁线根据已知的氪原子能级信息尚无法进行标定.本次实验中的这些未知的42根氪原子的跃迁谱线,可以推断氪原子有尚未被报道或测量过的原子能级存在.本文同时对如何用"Classification"计算软件分析未知氪原子谱线的可能存在的能级进行了演示.     

Magnetospectroscopy of double HgTe/CdHgTe QWs with inverted band structure in high magnetic fields up to 30 T

Magnetoabsorption in far and mid IR ranges in double HgTe/CdHgTe quantum wells with inverted band structure has been studied in high magnetic fields up to 30 T. Numerous intraband and interband transitions have been revealed in the spectra and interpreted within axial 8 × 8 k·p model. Splitting of dominant magnetoabsorption lines resulting from optical transitions from hole-like zero-mode Landau level has been discovered and discussed in terms of a built-in electric field and collective phenomena.     

三种低聚肽的物理化学性质的密度泛函研究

运用密度泛函理论对三种由不同氨基酸组成的低聚肽进行结构优化,并对其平均结合能和振动红外光谱进行分析,三种低聚肽分别为甘氨酸低聚肽、甘-丙氨酸低聚肽和甘-色氨酸低聚肽.本文主要研究,在肽链骨架相同而侧链基团不同的情况下,低聚肽的物理化学性质变化.结果表明,随着氨基酸残基数量的增加,三种低聚肽的结构稳定性都会增强,同时三种低聚肽也存在着尺寸效应,即官能团的振动都存在红移和奇偶振荡现象.侧链基团的引入会对低聚肽骨架的几何结构产生影响,在肽链生长过程中,侧链基团空间位阻大的分子优先自组装.本研究对应用红外光谱测定肽链基团和合成低聚肽等方面有一定指导意义.     

Level density and shape changes in excited sd shell nuclei

In the present calculation we have used the Monte Carlo method of generating collective spin and total energy of the nucleus for various configurations of the system with N ₀ single particle states available for n number of particles. The different configurations (arrangements of occupied single particle states) leading to a particular energy E and spin J are then collected to get the density of states for the given energy E and spin J. We find that if we use the cranked Nilsson model single particle states for the rotational frequency Ω = 0.0ħω, 0.05ħω and 0.1ħω there is a shift in the maximum density of states W _max with a tendency for the system to become more oblate or prolate depending on the shift in the maximum density of states as the angular momentum decreases or increases. The change in nuclear level density with collectivity, i.e. with the use of cranked Nilsson model single particle levels has been noticed.      

Vibrational energy levels of methyl chloride calculated from full dimensional ab initio potential energy surface

The vibrational levels for two isotopic species of methyl chloride have been calculated in the region 0-3500 cm⁻¹ from the ab initio potential energy surface (PES). The isotopic shift of vibrational levels of molecules ¹²CH₃³⁵Cl and ¹²CH₃³⁷Cl has been calculated. The correlation consistent basis sets cc-pVTZ and cc-pVQZ are employed to calculate energy values for 7957 and 3758 points correspondingly from a large domain of the nine-dimensional internal coordinate space. The analytic global PES is fitted with the standard deviation of 4.5 cm⁻¹.     

High resolution analysis of the rotational levels of the (0 0 0), (0 1 0), (1 0 0), (0 0 1), (0 2 0), (1 1 0) and (0 1 1) vibrational states of SO2

A high resolution (0.0018 cm⁻¹) Fourier transform instrument has been used to record the spectrum of an enriched ³⁴S (95.3%) sample of sulfur dioxide. A thorough analysis of the ν₂, 2ν₂ − ν₂, ν₁, ν₁ + ν₂ − ν₂, ν₃, ν₂ + ν₃ − ν₂, ν₁ + ν₂ and ν₂ + ν₃ bands has been carried out leading to a large set of assigned lines. From these lines ground state combination differences were obtained and fit together with the existing microwave, millimeter, and terahertz rotational lines. An improved set of ground state rotational constants were obtained. Next, the upper state rotational levels were fit. For the (0 1 0), (1 1 0) and (0 1 1) states, a simple Watson-type Hamiltonian sufficed. However, it was necessary to include explicitly interacting terms in the Hamiltonian matrix in order to fit the rotational levels of the (0 2 0), (1 0 0) and (1 0 1) states to within their experimental accuracy. More explicitly, it was necessary to use a ΔK = 2 term to model the Fermi interaction between the (0 2 0) and (1 0 0) levels and a ΔK = 3 term to model the Coriolis interaction between the (1 0 0) and (0 0 1) levels. Precise Hamiltonian constants were derived for the (0 0 0), (0 1 0), (1 0 0), (0 0 1), (0 2 0), (1 1 0) and (0 1 1) vibrational states.