First-principles study on the origin of optical transitions to be associated with F colour centers for PbWO4 crystals

The electronic structures of PbWO₄ crystals containing F type color centers with the lattice structure optimized are studied within the framework of the fully relativistic self-consistent Direc–Slater theory, using a numerically discrete variational (DV-Xα) method. The calculated results show that F and F⁺ centers have donor energy level in forbidden band. Their optical transition energy are 1.84 eV, 2.21 eV, respectively, which corresponds to the 680 nm, 550 nm absorption bands. It predicts that the 680 nm, 550 nm absorption bands originate form the F and F⁺ centers in PbWO₄ crystals.     

Re-hardening of hadron transverse mass spectra in relativistic heavy-ion collisions

We analyze the spectra of pions and protons in heavy-ion collisions at relativistic energies from 2 A GeV to 65+65 A GeV by using a jet-implemented hadron-string cascade model. In this energy region, hadron transverse mass spectra first show softening until SPS energies, and re-hardening may emerge at RHIC energies. Since hadronic matter is expected to show only softening at higher energy densities, this re-hardening of spectra can be interpreted as a good signature of the quark-gluon plasma formation     

Kinetics of proton transfer in a green fluorescent protein: A laser-induced pH jump study

The sub-millisecond protonation dynamics of the chromophore in S65T mutant form of the green fluorescent protein (GFP) was tracked after a rapid pH jump following laser-induced proton release from the caged photolabile compoundo-nitrobenzaldehyde. Following a jump in pH from 8 to 5 (which is achieved within 2 μs), the fluorescence of S65T GFP decreased as a single exponential with a time constant of ∼90 μs. This decay is interpreted as the conversion of the deprotonated fluorescent GFP chromophore to a protonated non-fluorescent species. The protonation kinetics showed dependence on the bulk viscosity of the solvent, and therefore implicates bulk solvent-controlled protein dynamics in the protonation process. The protonation is proposed to be a sequential process involving two steps: (a) proton transfer from solvent to the chromophore, and (b) internal structural rearrangements to stabilize a protonated chromophore. The possible implications of these observations to protein dynamics in general is discussed     

Fourier transform spectroscopy of CH3OH: rotation-torsion-vibration structure for the CH3-rocking and OH-bending modes

High-resolution Fourier transform spectra of CH₃OH have been investigated in the infrared region from 930 to 1450 cm⁻¹ in order to map the torsion-rotation energy manifolds associated with the ν₇ in-plane CH₃ rock, the ν₁₁ out-of-plane CH₃ rock, and the ν₆ OH bend. Upper-state term values have been determined from the assigned spectral subbands, and have been fitted to power-series expansions to obtain substate origins and effective B-values for the three modes. The substate origins have been grouped into related families according to systematic trends observed in the torsion-vibration energy map, but there are substantial differences from the traditional torsional patterns. There appears to be significant torsion-mediated spectral mixing, and a variety of “forbidden” torsional combination subbands with |Δυ_t|>1 have been observed, where υ_t denotes the torsional quantum number (equivalent to υ₁₂). For example, coupling of the (υ₆,υ_t)=(1,0) OH bend to nearby torsionally excited (υ₇,υ_t)=(1,1) CH₃-rock and (υ₈,υ_t)=(1,1) CO-stretch states introduces (υ₆,υ_t)=(1,0)←(0,1) subbands into the spectrum and makes the ν₇+ν₁₂−ν₁₂ torsional hot band stronger than the ν₇ fundamental. The results suggest a picture of strong coupling among the OH-bending, CH₃-rocking, and CO-stretching modes that significantly modifies the traditional energy structure and raises interesting and provocative questions about the torsion-vibration identity of a number of the observed states.     

Optical absorption of lithium metal vapor at high temperatures

Experimental results are reported for a unique spectroscopic device called the Plasma Spectroscopy Cell. Optical absorption of lithium metal vapor was observed at high density and temperature. Absorption spectra are analyzed using theoretical calculations of absorption cross sections for lithium-helium interactions, and singlet and triplet state transitions of diatomic lithium in the visible spectral range. This is believed to be the most complex example yet calculated in which absolute bound-bound, bound-free, free-bound, and free-free contributions for all possible optically allowed transitions are all included, in quite respectable agreement with experiment.     

Synthesis and Raman analysis of 1D-ZnO nanostructure via vapor phase growth

1D-nanostructural zinc oxide (ZnO) with different shapes have been synthesized on p-type Si(1 0 0) and glass substrates via vapor phase growth by heating pure zinc powder at temperatures between 480 and 570 °C. The different ZnO nanostructures depend on the substrates and the growth temperatures. Scanning electron microscopy and X-ray diffraction revealed that a well-aligned nanowires array, which are vertical to the substrate of Si(1 0 0) with 18 sides on their heads, but six sides on their stems, has been formed at 480 °C. Raman study on the ZnO nanostructures shows that the coupling strength between electron and phonon determined by the ratio of the second- to the first-order Raman scattering cross-sections declines with decreasing diameter of the nanowires. However, a little changes of the coupling strength in terms of the width of the nanobelts have been observed.     

双驱动x射线激光等离子体能谱特性研究

用时间积分空间分辨的平晶千电子伏谱仪测量了钽激光等离子体发射波长范围为045— 075nm的软x射线能谱，精确测量和准确辨认出类镍、类钴和类铁离子的共振线及类镍离子 的内壳层跃迁线-对实验结果处理，获得了辐射线谱的强度-通过谱线比率的诊断推断脉冲激 光时差对等离子体状态的影响，至少也可部分解释激光上能级的粒子数及等离子体的 电离程度- 关键词： 离子谱特性 软x线能谱强度 谱线辨认     

Charge transfer excitons: dynamic theory of vibronic spectra

The vibronic spectra of charge transfer excitons (CTE) in a molecular one-component or alternatingly ordered two-component chain are treated in the framework of a dynamic approach (neglecting thermal excitations of the intramolecular vibrations). The model introduces two mechanisms of coupling between CTEs and vibrational quanta: (1) shift of the equilibrium positions of the nuclei in the ionized donor or acceptor; (2) change of the vibrational frequency in the ionized molecule. This model allows to generalize the simple CTE Hamiltonian and the vibronic Hamiltonian of Frenkel excitons. The linear optical susceptibility is calculated in the vibronic region (one CTE and one vibrational quantum). The double splitting of vibronics of CTEs was analyzed: (1) the splitting connected with the location of the intramolecular vibration on the donors or on the acceptors; (2) the splitting connected with the symmetry of the vibronic spectra (in the degenerate case). The general structure of the vibronic spectra of CTEs is established. It contains structureless absorption lines, which correspond to two-particle bands (the phonon is excited on a neutral molecule neighboring the donor or the acceptor) and Lorentz-type lines of one-particle states, which correspond to the bound propagation of the CTE and the phonon.     

Modeling of the Kinetics of Intramolecular Processes and Transient Spectra with Allowance for Nonradiative Transitions

It has been shown that the kinetics of intramolecular processes and time-resolved spectra with allowance for the quantum beats of the resonant states of isomers or isolated subsystems of levels of one isomeric form can be described with the use of a molecular model interpreting the effect of beats as a nonradiative transition. We have obtained an expression for the nonradiative transition probability, which is directly proportional to the beat frequency and depends oscillatorily on time, thus modeling the effect of beats. The parameter of the molecular system model is the beat frequency directly related to the parameter characterizing the intramolecular interisomeric interactions (the corresponding nondiagonal element of the energy matrix) rather than the value of the nonradiative transition probability. The character of the change in the level populations and, accordingly, in the band intensities in the spectra in the proposed model is in good agreement with the experiment, including the fine structure of the time dependences — oscillations of the line intensities. In analyzing the temporal experiment with a high resolution, it is necessary to take into account the instrument function leading to quantitative and qualitative changes in the time dependences. The traditional model of nonradiative transitions with a constant probability value has a very limited range of applicability — very high beat frequencies compared to the probability of optical transitions.     

氯柱硼镁石在氯化镁水溶液中相转化平衡液相的红外光谱分析

采用差示FTIR光谱技术,研究了氯柱硼镁石在30℃下浓度为0.5,12和18％MgCl_2水溶液中溶解及相转化平衡饱和水溶液中硼氧配阴离子的FTIR光谱。给出了溶液中硼氧配阴离子的FTIR光谱振动频率的归属,515cm~(-1)为单和二硼氧配阴离子特征峰,630cm~(-1)为三硼氧配阴离子特征峰,550cm~(-1)为四硼氧配阴离子特征峰。对饱和水溶液中硼氧配阴离子的存在形式及其相互作用以及与相转化析出固相的关系进行了讨论。