Solvent effects on the S0→S2 absorption spectra of β-carotene

Absorption spectra of β-carotene in 31 solvents are measured in ambient conditions. Solvent effects on the 0-0 band energy, the bandwidth, and the transition moment of the S 0 → S 2 transition are analysed. The discrepancies between published results of the solvent effects on the 0-0 band energy are explained by taking into account microscopic solute-solvent interactions. The contributions of polarity and polarizability of solvents to 0-0 band energy and bandwidth are quantitatively distinguished. The 0-0 transition energy of the S 2 state at the gas phase is predicted to locate between 23000 and 23600 cm-1 .     

Effect of molecular structural elements of chloro-substituted derivatives of naphthalene on intramolecular interactions, which determine T1 ? S0 nonradiative transition

By calculating the matrix elements of operators of adiabatic and nonadiabatic interactions, which determine the process T ₁ ^S ↝ S ₀ in molecules of naphthalene and its 1,4- and 2,3-dichloro-substituted derivatives, we study how various factors of intramolecular interactions affect this process. The effects of α and β chlorine substituents on spin-orbit (SO) interactions in the carbon backbone of the molecule and in its chlorine atoms, where the compensation effect of SO interactions was revealed, are separated. It is found that high-frequency out-of-plane promoting modes (corresponding to vibrations of CCH groups) differently affect SO interactions in the carbon backbone of molecules and in chlorine atoms.     

Proton-halo breakup dynamics for the breakup threshold in the ε0 → 0 limit

Proton-halo breakup behavior in the \begin{document}$ \varepsilon_0\to 0 $\end{document} limit (where \begin{document}$ \varepsilon_0 $\end{document} is the ground-state binding energy) is studied around the Coulomb barrier in the \begin{document}$ ^8{\rm{B}}+{}^{58}{\rm{Ni}} $\end{document} reaction for the first time. For practical purposes, apart from the experimental \begin{document}$ ^8{\rm{B}} $\end{document} binding energy of 137 keV, three more arbitrarily chosen values (1, 0.1, 0.01 keV) are considered. It is first shown that the Coulomb barrier between the core and the proton prevents the \begin{document}$ ^7{\rm{Be}}+p $\end{document} system from reaching the state of an open proton-halo system, which, among other factors, would require the ground-state wave function to extend to infinity in the asymptotic region, as \begin{document}$ \varepsilon_0\to 0 $\end{document}. The elastic scattering cross section, which depends on the density of the ground-state wave function, is found to have a negligible dependence on the binding energy in this limit. The total, Coulomb and nuclear breakup cross sections are all reported to increase significantly from \begin{document}$ \varepsilon_0 = 137 $\end{document} to 1.0 keV, and converge to their maximum values as \begin{document}$ \varepsilon_0\to 0 $\end{document}. This increase is mainly understood as coming from a longer tail of the ground-state wave function for \begin{document}$ \varepsilon_0\leqslant 1.0 $\end{document} keV, compared to that for \begin{document}$ \varepsilon_0 = 137 $\end{document} keV. It is also found that the effect of the continuum-continuum couplings is to slightly delay the convergence of the breakup cross section. The analysis of the reaction cross section indicates a convergence of all the breakup observables as \begin{document}$ \varepsilon_0\to 0 $\end{document}. These results provide a better sense of the dependence of the breakup process on the breakup threshold.     

Quark-gluonium content of the scalar-isoscalar states f0(980), f0(1300), f0(1500), f0(1750), and f0(1420 ?70+150 ) from hadronic decays

On the basis of the decay couplings f ₀ → ππ, K , ηη, ηη′ found earlier in the study of analytical (IJ ^PC =00⁺⁺) amplitude in the mass range 450–1900 MeV, we analyze the quark-gluonium content of the resonances f ₀(980), f ₀(1300), f ₀(1500), and f ₀(1750) and the broad state f ₀(1420 ₋₇₀ ⁺¹⁵⁰ ). The K-matrix technique used in the analysis makes it possible to evaluate the quark-gluonium content both for the states with switched-off decay channels (bare states, f ₀ ^bare ) and for the real resonances. We observe a significant change in the quark-gluonium composition in the evolution from bare states to real resonances, which is due to the mixing of states in the transitions f ₀(m ₁) → real mesons → f ₀ (m ₂) responsible for the decay processes as well. For f ₀(980), the analysis confirmed the dominance of q component, thus proving the n /s composition found in the study of the radiative decays. For the mesons f ₀(1300), f ₀(1500), and f ₀(1750), the hadronic decays do not allow one to determine uniquely the n , s , and gluonium components, providing relative percentage only. The analysis shows that the broad state f ₀(1420 ₋₇₀ ⁺¹⁵⁰ ) can mix with the flavor singlet q component only, which is consistent with gluonium origin of the broad resonance. From Yadernaya Fizika, Vol. 66, No. 4, 2003, pp. 772–785. Original English Text Copyright ? 2003 by Anisovich, Nikonov, Sarantsev. This article was submitted by the authors in English.     

Exceptional Point of the Neutral Heavy Higgs System H2–H3

We study the singularity of the surface that represents the masses of the isolated doublet of heavy, neutral Higgs bosons, H ₂–H ₃, in a toy model based on the MSSM with CP violation, in parameter space. These two heavy, neutral Higgs bosons are coherent and, for large values of the masses, nearly degenerate. In this scenario, mixing between the mass eigenstates of the H ₂–H ₃ system could be very large and exact degeneracy is possible. As function of the Lagrangian parameters, the physical mass of the doublet has an algebraic branch point of rank one at the exceptional point where the two masses are equal. The real and imaginary parts of the masses in the doublet have branch cuts that start at the same branch point but extend in opposite directions in parameter space. Associated with this branch point, the propagator of the mixing doublet of neutral heavy Higgs bosons has a double pole in the complex s-plane of the energy squared. We computed the mass surface of the isolated doublet of H ₂–H ₃ bosons as function of the Lagrangian parameters in the neighbourhood of the exceptional point in a toy model of the system H ₂–H ₃. We also computed the trajectories of the poles of the transition matrix for values of the Lagrangian parameters close to the exceptional point and explained the characteristic change of identity seen in these trajectories in the s-plane as a manifestation of the topology of the two-sheeted mass surfaces in the space of Lagrangian parameters.     

Chiral symmetry amplitudes in the S-wave isoscalar and isovector channels and the σ, f0(980), a0(980) scalar mesons

We use a non-perturbative approach which combines coupled channel Lippmann-Schwinger equations with meson-meson potentials provided by the lowest order chiral Lagrangian. By means of one parameter, a cut off in the momentum of the loop integrals, which results of the order of 1 GeV, we obtain singularities in the S-wave amplitudes corresponding to the σ, f₀ and a₀ resonances. The ππ → ππ, phase shifts and inelasticities in the T = 0 scalar channel are well reproduced as well as the π⁰η and mass distributions in the T = 1 channel. Furthermore, the total and partial strong decay widths of the f₀ and a₀ resonances are properly reproduced. The results seem to indicate that chiral symmetry constraints at low energy and unitarity in coupled channels is the basic information contained in the meson-meson interaction below GeV.     

γ-Irradiation effects on the thermal decomposition behaviour and IR absorption spectra of piperacillin

The thermal decomposition behaviour of unirradiated and pre-γ-irradiated piperacillin (pipril) as a semi-synthetic penicillin antibiotic has been studied in the temperature range of (273–1072?K). The decomposition was found to proceed through three major steps both for unirradiated and γ-irradiated samples. Neither appearance nor disappearance of new bands in the IR spectrum of piperacillin was recorded as a result of γ-irradiation but only a decrease in the intensity of most bands was observed. A degradation mechanism was suggested to explain the bond rupture and the decrease in the intensities of IR bands of γ-irradiated piperacillin.     

Theoretical investigation on the optical absorption spectra and local lattice structure of α-Al2O3:Yb crystals

In this paper, the optical absorption spectra of Yb³⁺ in the α-Al₂O₃ crystal are reasonably explained by using the superposition model and local lattice structure analysis. Based on these studies, we find that the local geometrical structure around the Yb³⁺ ions possesses an elongated trigonal distortion above the O²⁻-triangle and a compressed trigonal distortion in the lower one.     

Magnetooptics of the 1D2 → 3F4 radiative transition in thulium:yttrium-aluminum garnet Tm3+:YAG

The spectra of luminescence and magnetic circular polarization of luminescence in the ¹ D ₂ → ³ F ₄ emission band in thulium:yttrium-aluminum garnet Tm³⁺:YAG (Tm³⁺:Y₃Al₅O₁₂) have been investigated at temperatures T = 78 and 293 K, respectively. Based on the analysis of the magnetooptical and optical spectra, the optical transitions between the Stark sublevels of the ³ F ₄ and ¹ D ₂ multiplets in Tm³⁺:YAG were identified. It is shown that the symmetry and energies of the Stark sublevels of the ³ F ₄, ¹ D ₂, and ³ H ₆ multiplets, found experimentally from magnetic and magnetooptical studies, confirm the results of theoretical calculations of the energy spectrum of the rare earth Tm³⁺ ion in YAG. Original Russian Text ? U.V. Valiev, J.B. Gruber, I.R. Gapdulkhakov, N.I. Juraeva, A.K. Mukhammadiev, Sh.A. Rakhimov, I.S. édel’man, 2009, published in Optika i Spektroskopiya, 2009, Vol. 106, No. 6, pp. 937–944.     

Near-threshold production of a0(980) mesons in πN and NN collisions and a0-f0 mixing

We consider near-threshold a ₀(980)-meson production in πN and NN collisions. An effective Lagrangian approach with one-pion exchange is applied to analyze different contributions to the cross section for different isospin channels. The Reggeon exchange mechanism is also evaluated for comparison. The results from πN reactions are used to calculate the contribution of the a ₀ meson to the cross sections and invariant mass distributions of the reactions and pp → ppK ⁺ K ⁻. It is found that the experimental observation of a ₀ ⁺ mesons in the reaction is much more promising than the observation of a ₀ ⁰ mesons in the reaction pp → ppK ⁺ K ⁻. Effects of isospin violation in the reactions pN → da ₀, pd → ³He(³H)a ₀, and dd → ⁴Hea ₀, which are induced by a ₀(980)-f ₀(980) mixing, are also analyzed. From Yadernaya Fizika, Vol. 66, No. 1, 2003, pp. 155–174. Original English Text Copyright ? 2003 by Kondratyuk, Bratkovskaya, Grishina, Büscher, Cassing, Str?her. This article was submitted by the authors in English.     

Infrared diode laser spectroscopy of the ν3 fundamental band of the PO2 free radical

The asymmetric stretching fundamental of the PO₂ free radical in its ground electronic state has been measured between 1280 and 1360 cm⁻¹ using diode laser absorption spectroscopy. This new data set has been combined in a fit with an earlier, smaller infrared data set and with pure rotational transitions measured by microwave and laser magnetic resonance spectroscopies to provide a new set of parameters for the ground and ν₃ = 1 states of A₁ PO₂. These parameters can be used to calculate line positions in this band for transitions up to N = 50.     

Far infrared absorption spectra of amorphous (As2S3)?(Sb2S3) semiconductors and the spatial charge fluctuation

Far infrared absorption spectra of amorphous (As₂S₃)_1–x(Sb₂S₃)_x system (x=0.00.6) were measured in the wavenumber region 725 cm^–1 with Lamellar grating far infrared Fourier Transform Spectrometer, and the spatial fluctuation of charges and its correlation range were estimated with charge fluctuation model. The charge fluctuation of (As₂S₃)_1–x(Sb₂S₃)_x system increases with Sb₂S₃ concentration x. On the other hand, the correlation length of the charge fluctuation decreases from 7 A to 4.5 A with an increase in x. As a result, it can be found that the medium range order of As₂S₃ changes drastically with an incease in Sb₂S₃ concentration x.     

Study of the spectrum of CH335C1 between 4250 and 4600 CM?1: thev2+v4 andv4+v5 rovibrational bands

About 2500 lines of CH₃ ³⁵Cl have been assigned. The strong xy Coriolis resonance between thev ₂ andv ₅ modes is quite visible between thev ₄+v ₄ ^±1 perpendicular band, centered around 4383 cm^–1, and thev ₄ ^±1 +v ₅ ^±1 perpendicular component, centered around 4475 cm^–1, with a crossing of upper energy levels allowing the observation of lines which are normally forbidden. Although not yet observed with certainty, because of the great density of lines of the spectrum, thev ₄ ¹ +v ₅ ^±1 parallel component is nevertheless detectable by its effects onv ₂+v ₄ ^±1 which is linked by Coriolis resonance to both components ofv ₄+v ₅. Moreover the spectrum is much complicated by many other resonances with weak bands which occur at level crossings: it is the case ofv ₂+3v ₆ ^±1 , connected tov ₂+v ₄ ^±1 by the well known Darling Dennison resonance which couplesv ₄ ^±1 and 3v ₆ ^±1 , and also ofv ₅ ^±1 +3v ₆ ^±1 connected tov ₄ ^±1 +v ₅ ^±1 by the same resonance; but this last case is complicated by an anharmonic resonance betweenv ₅ ^±1 +3v ₆ ^±1 and 2v ₃+3v ₆ ¹ . Two more perturbations occur on the K=–1 side ofv ₂+v ₄: a weak Coriolis resonance gives rise to one subband ofv ₁+v ₂ at a level crossing withv ₂+v ₄, and thev ₁+v ₅ band (linked of course tov ₁+v ₂ by the Coriolis resonance between thev ₂ andv ₅ modes) is quite visible and perturbs several subbands ofv ₂+v ₄ of high values of K through an anharmonic resonance. Moreover, the complex (3v ₅ ^±1 ,v+2v ₅ ⁰ , 2v ₂+v ₅ ^±1 , 3v ₂,v ₂+2v ₅ ^±2 , 3v ₅ ^±3 ) system of Coriolis-connected bands is linked to the bands studied in the present work by two Fermi resonances: one betweenv ₂+2v ₅ ⁰ andv ₁+v ₂, and the other one betweenv ₁+v ₅ and 3v ₅ ^±1 , whose several subbands have been observed on the low part of the spectrum. The values of all the band centres and of the different coupling constants have been estimated, but all these interactions make the line assignments and the interpretation of the spectrum very difficult.     

First-principles calculations on the electronic and vibrational properties of β-V2O5

Using a first-principles approach based on density functional theory,this paper studies the electronic and dynamical properties of β-V2O5.A smaller band gap and much wider split-off bands have been observed in comparison with αV2O5.The Ramanand infrared-active modes at the Γ point of the Brillouin zone are evaluated with LO/TO splitting,where the symbol denotes the longitudinal and transverse optical model.The nonresonant Raman spectrum of a βV2O5 powder sample is also computed,providing benchmark theoretical results for the assignment of the experimental spectrum.The computed spectrum agrees with the available experimental data very well.This calculation helps to gain a better understanding of the transition from αto β-V2O5.     

Infrared spectra of two isomers of OCS-C2H2 and OCS-C2D2 in the region of OCS ν1 fundamental

Infrared spectra of OCS-C₂H₂ and OCS-C₂D₂ complexes in the region of the C-O stretching fundamental of OCS (∼2060 cm⁻¹) are studied in a pulsed supersonic slit-jet expansion using a tunable diode laser. For each complex, two bands are observed and assigned to distinct near-parallel and the T-shaped isomers. Ground state parameters were previously determined from microwave studies, so analysis of the infrared spectra gives information on the vibrational shifts upon complex formation as well as rotational and centrifugal distortion parameters for the excited states. All four bands show a red shift with respect to the monomer band origin, with the T-shaped isomer having a much larger shift than the near-parallel isomer. Disappearance of the T-shaped isomer when argon is used as a carrier gas supports the notion that the near-parallel isomer is the lowest energy form of the complex.     

Determination of the low energy values of CH4 transitions in the 2ν3 region near 1.66 μm from absorption spectra at 296 and 81 K

The high resolution absorption spectra of ¹³CH₄ were recorded at 81 K by differential absorption spectroscopy using a cryogenic cell and a series of distributed feed back (DFB) diode lasers and at room temperature by Fourier transform spectroscopy. The investigated spectral region corresponds to the high energy part of the ¹³CH₄ tetradecad dominated by the 2ν₃ overtone near 5988 cm⁻¹. Empirical line lists were constructed containing, respectively, 1629 ¹³CH₄ transitions detected at 81 K (5852-6124 cm⁻¹) and 3481 features (including 85 lines of ¹²CH₄) measured at room temperature (5850-6150 cm⁻¹); the smallest measured intensities are about 3 × 10⁻²⁶ and 4 × 10⁻²⁵ cm/molecule at 81 and 296 K, respectively. The lower state energy values were derived for 1196 ¹³CH₄ transitions from the variation of the line intensities between 81 and 296 K. These transitions represent 99.2% and 84.6% of the total absorbance in the region, at 81 and 296 K, respectively. Over 400 additional weak features were measured at 81 K and could not be matched to lines observed at room temperature. The quality of the resulting empirical low energy values is demonstrated by the excellent agreement with the already-assigned transitions and the clear propensity of the empirical low J values to be close to integers. The two line lists at 81 and at 296 K provided as Supplementary material will enable future theoretical analyses of the upper ¹³CH₄ tetradecad.     

显微光谱研究半绝缘GaAs带边以上E0+Δ0光学性质

通过显微光致发光技术和显微拉曼(Raman)技术研究了半绝缘GaAs (SI-GaAs)晶体的带边附近的发光. 在光荧光谱中，观察到在高于GaAs带边0.348eV处有一个新的荧光峰. 结合Raman谱指认此发光峰来源于GaAs的E₀＋Δ₀能级的非平衡荧光发射. 同时, 通过研究E₀＋Δ₀能级的偏振、激发光强度依赖关系，以及温度依赖关系说明E₀＋Δ₀能级与带边E₀共享了共同的导带位置Γ₆，同时这也说明在GaAs中主要是导带的性质决定了材料的光学行为.同时，通过与n-GaAs和δ掺杂GaAs相比较，半绝缘GaAs晶体的E₀＋Δ₀能级的发光峰更能反映GaAs电子能级高临界点E₀＋Δ₀的能量位置和物理性质. 研究结果说明显微光致发光技术是研究半导体材料带边以上能级光学性质的一种非常有力的研究工具. 关键词： 半绝缘GaAs 显微光致发光 自旋轨道分裂