对氯氟苯S0, S1和D0态的实验与理论研究

本文采用共振增强多光子电离和慢电子速度成像技术研究了对氯氟苯(p-ClFPh)在中性第一激发态和阳离子基态下的几何结构和振动频率. 给出了对氯氟苯S₀态的红外光谱和S₁←S₀跃迁的吸收光谱. 基于单色、双色共振增强双光子电离技术,得到了对氯氟苯的跃迁激发能是36302±4 cm^-1. 通过阈值电离测量,外推得到对氯氟苯的绝热电离能为72937±8 cm^-1. 此外,通过Franck-Condon模拟,确定了S₁和D₀态的主要振动模式,并分析了对氯氟苯分子S₀&S₁和S₁&D₀跃迁过程中的Duschinsky振动模式混合效应.     

The high resolution infrared bands ν1, ν2, ν4 and ν2 + ν5 of FClO3

The high resolution infrared spectrum of mono-isotopic F³⁷Cl¹⁶O₃ has been studied in the regions of ν₁, ν₂, ν₄ and ν₂ + ν₅ bands, centered at 1060.20, 707.16, 1301.71 and 1292.15 cm⁻¹, respectively. The ν₁ and ν₂ parallel bands are unperturbed so their analysis was straightforward and 3355 and 2433 transitions were assigned, respectively. The band origins, the rotational and centrifugal molecular constants in the v₁ = 1 and v₂ = 1 states have been determined, with standard deviation of the fits σ = 0.00019 and 0.00018 cm⁻¹. The ν₄ fundamental is affected by an anharmonic resonance with the ν₂ + ν₅ combination band. The kl > 0 sublevels cross at kl ? 27 because of the opposite values of and . The anharmonic resonance constant  cm⁻¹ has been derived. The Δl = Δk = ±2 and Δl = 0, Δk = ±3 essential resonances have been found to be effective in ν₄, while in ν₂ + ν₅ only the Δl = Δk = ±2 one was active. A total of 5721 transitions have been assigned, 25% of them belonging to ν₂ + ν₅. The rovibrational parameters and the interaction constants of F³⁷Cl¹⁶O₃ have been obtained. The standard deviation of the fit is 0.0006 cm⁻¹, six times the estimated data precision. The equilibrium geometry of perchloryl fluoride has been determined from the A_e and B_e constants of F³⁵Cl¹⁶O₃ and F³⁷Cl¹⁶O₃. Using the A₀ and B₀ constants of all the symmetric species the r₀ geometry has also been derived.     

High resolution infrared spectrum and global analysis of ν5, ν12, and ν12 + ν6 − ν6 in CH3SiH3

The vibration-torsion-rotation spectrum of CH₃SiH₃ has been measured from 470 to 725 cm⁻¹ at near-Doppler resolution. The full-width at half - maximum of the lines observed near 600 cm⁻¹ was 0.0011 cm⁻¹. The spectra were obtained using a Bruker IFS 125 HR Fourier transform spectrometer with the broadband source radiation being supplied from the synchrotron emission of the storage ring at the Canadian Light Source. Three vibrational bands were investigated: the lowest lying perpendicular fundamental ν₁₂ centred near 524 cm⁻¹, the lowest lying parallel fundamental ν₅ near 703 cm⁻¹, and the torsional hot band ν₁₂ + ν₆ − ν₆ near 534 cm⁻¹. For ν₁₂ and ν₅, the resolution and sensitivity are much improved over those in earlier studies, with many of the torsional multiplets now being resolved even in the cases where the upper levels are unperturbed. The primary motivation for the present work was the hot band, here reported for the first time, where the dependence of the silyl rock in ν₁₂ on the torsional motion is much more pronounced. In addition, for the vibrational ground state (gs), two “forbidden” high torsional overtones v₆ = 3 ← 0 and 5 ← 0 have been observed that become allowed through resonant mixing of the upper states with ν₁₂ and ν₅, respectively. In each case, two (K, σ) series have been measured where the mixing is largest. Here σ = 0, 1, −1 labels the torsional sub-levels. Using the Fourier transform waveguide spectrometer at E. T. H., the three σ-components of the (J = 1 ← 0) transition in ν₁₂ + ν₆ were observed, and a series of direct l-doubling transitions in ν₁₂ + ν₆ were measured for σ = 0. In a global fit, all the new data have been analysed along with the frequencies for other transitions obtained in earlier investigations. The analysis takes into account the relevant interactions among the torsional stacks of levels in the gs, ν₁₂, and ν₅. These include the previously known (gs, ν₁₂) Coriolis-like and (gs, ν₅) Fermi-like interactions along with a higher order (ν₁₂, ν₅) Coriolis-like coupling introduced here. This last is responsible for the strong perturbation of the ν₅ series with K = 10, 11, and 12, and of the corresponding hot band series. A good fit to 9282 frequencies including 7942 new measurements was obtained both with the Free Rotor model in which the torsion is classified as a rotation, and with the High Barrier model in which the torsion is classified as a vibration. The Hamiltonian is discussed with emphasis on the new terms required for treating ν₁₂ + ν₆ − ν₆.     

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.     

The ν7, ν8, and ν11 bands of propynal, C2HCHO, in the 650 cm region

The infrared spectrum of propynal, C₂HCHO, is studied at high resolution (0.003 cm⁻¹) in the range 570-640 cm⁻¹. The relatively intense ν₁₁ (CC-H out-of-plane bend, 693 cm⁻¹) and ν₇ (CC-H in-plane bend, 651 cm⁻¹) fundamental bands are linked by a strong a-type Coriolis interaction. The somewhat weaker ν₈ (CCO in-plane bend, 614 cm⁻¹) fundamental has a significant Fermi-type interaction with the “dark” background state 3ν₉ (∼618 cm⁻¹). About 1400 lines are assigned and analyzed in terms of a four-state fit in order to obtain accurate band origins, rotational and centrifugal distortion parameters, and Fermi and Coriolis interaction parameters. This represents the first systematic high-resolution infrared study of propynal.     

Si中S0/Se0,S0/Te0和Se0/Te0对的电子结构

利用紧束缚近似下的格林函数方法,讨论了Si中硫属元素混对杂质(即S⁰/Se⁰,S⁰/Te⁰和Se⁰/Te⁰)基态的电子结构。混对杂质在Si禁带中引入两个A₁能级,其中成键性的A₁能级位置在反键性的A₁能级之上。数值计算得到的混对杂质能级与实验符合得相当好。理论分析表明,在Si中测到的那些未定的比最近邻混对杂质能级更浅的能级(S⁰/Se⁰(X₁),S⁰/Te⁰(X₁),Se⁰/Te⁰(X₁)…)不是由非最近邻位型的混对杂质引入的。本文还指出了一个极性分子放入Si晶体中,两个不同原子间s波函数的转移方向与通常极性分子相反,并讨论其物理原因。 关键词：     

The ν4 and ν2 + ν5 high resolution infrared bands of FClO3 and FClO3

The high resolution infrared spectra of monoisotopic F³⁵Cl¹⁸O₃ and F³⁷Cl¹⁸O₃ have been studied in the region of the ν₄ fundamentals, centered at 1278.3 and 1263.3 cm⁻¹, respectively. Large perturbations are observed in both bands due to a Fermi type anharmonic resonance with the ν₂ + ν₅ combination bands, centered at 1270.7 cm⁻¹ in F³⁵Cl¹⁸O₃ and 1257.3 cm⁻¹ in F³⁷Cl¹⁸O₃. In particular, they affect the kl > 0 levels of the v₄ = 1 and v₂ = v₅ = 1 states which cross at kl ? 18 in F³⁵Cl¹⁸O₃ and kl ? 3 in F³⁷Cl¹⁸O₃, due to the opposite values of and . The Δl = Δk = ±2 and Δl = 0, Δk = ±3 essential resonances are also effective in the excited states of the dyad in F³⁵Cl¹⁸O₃, while in F³⁷Cl¹⁸O₃ only the Δl = Δk = ±2 one is active. In the spectrum of F³⁵Cl¹⁸O₃ 3423 transitions have been assigned, 10% of them belonging to ν₂ + ν₅. The rovibrational parameters and the interaction constants between the v₄ = 1 and v₂ = v₅ = 1 levels have been obtained. The depertubed band origins of ν₄ and ν₂ + ν₅ are 1277.310567(165) and 1271.753733(195) cm⁻¹, respectively, and the anharmonic resonance constant is 2.804416(153) cm⁻¹. For F³⁷Cl¹⁸O₃, 3022 transitions have been assigned, 38% belonging to the ν₂ + ν₅ combination band. The depertubed band origins are 1260.856338(123) and 1259.872338(134) cm⁻¹, for ν₄and ν₂ + ν₅ and the constant is 2.9350669(405) cm⁻¹. The equilibrium geometry of perchloryl fluoride, r_e (ClO) = 139.7(3) pm, r_e (ClF) = 161.0(5) pm, and α_e (OClO) = 115.7(4) degree, has been determined using the A_e and B_e equilibrium constants of the four symmetric isotopologues of perchloryl fluoride, F^35/37Cl¹⁶O₃ and F^35/37Cl¹⁸O₃.     

Z0衰变产生Bc介子

本文基于最重要的"硬"产生机制,计算了Z⁰衰变产生B_c(或B_c)介子并伴有c(或c)和b(或b)两个重夸克喷注的产生率.指出在LEP上的下一次取数据中将产生出足够数目的B_c(或B_c)介子的性质成为可能.     

High-resolution infrared spectroscopy of the interacting ν9, ν5 + ν6 and 3ν6 levels of CH2BrF

The high-resolution (0.0030 cm⁻¹) Fourier transform infrared spectrum of CH₂⁷⁹BrF has been studied in part of the atmospheric window between 910 and 980 cm⁻¹, the region of the ν₉ (935.847 cm⁻¹) and ν₅ + ν₆ (961.239 cm⁻¹) bands. The ν₉ fundamental consists of a pseudo a-type band induced by Coriolis coupling with ν₅ + ν₆, in turn exhibiting a predominant a-type structure. Several interactions connecting these levels and the dark state 3ν₆ have been assessed. The whole data set is treated using Watson’s A-reduced Hamiltonian in the I^r representation implemented with first order a- and b- and c-type Coriolis terms. A detailed analysis of the rotational structure yields a set of accurate upper-state parameters up to quartic distortion terms for ν₉ and ν₅ + ν₆. In addition, spectroscopic information about the dark ternary overtone of ν₆ has been obtained.     

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     

Line shifts in the ν2, 2ν2, and ν4 bands of NH3 perturbed by O2

Pressure-induced line shift coefficients have been measured for more than 200 rovibrational lines of NH₃ perturbed by O₂ at room temperature (T = 295 K) in some branches of the ν₂, 2ν₂, and ν₄ bands. These lines with J values ranging from 1 to 13 are located in the spectral range 800-1800 cm⁻¹. Experiments were made with a high-resolution Fourier transform spectrometer. The treatment of vibration-rotation lines includes interference effects caused by the overlapping of lines. The O₂ pressure-induced shift coefficients have been derived from the non-linear least-squares multi-pressure fitting technique. The results illustrate a vibrational dependence of line shifts with vibrational quantum number. Most of the measured shifts are negative in the ν₄ band. They are positive for the ν₂ and 2ν₂ bands. The measured shift coefficients are compared with previous measurements and with those calculated from a semiclassical theory based upon the Robert-Bonamy formalism extended to the case of symmetric top molecule with inversion motion. The predictions are generally in satisfactory agreement with the experimental data. Analyses of measured and predicted results illustrate that these shifts mainly originate from the isotropic part of the intermolecular potential.     

二步过程生成(ΩΩ)0+机制的研究

研究了一个生成(ΩΩ)0+的二步过程第一步过程为N+Ω→(NΩ)022+γ,或N+Ω→(NΩ)022+π;第二步为Ω+(NΩ)022→(ΩΩ)000+N. 结果表明这个二步过程的每一步的截面都比较大,有可能是一个生成(ΩΩ)0+的重要途径.     

0.3 THz TM10, 1, 0模同轴耦合腔链

通过本征方程研究了工作在太赫兹(THz)频段的高次模同轴谐振腔,讨论了TM_{m, 1, 0}模,TM_{m, 2.0}模与TM_{m, 1, 1}模的谐振频率与腔体的几何参数之间的关系,并给出了工作模式的选择依据。在此基础上,提出了一种新型的0.3 THz TM_{10, 1, 0}模同轴耦合腔链,使用等效电路模型和CST-MWS软件对耦合腔链的色散特性、特征阻抗和电场分布等冷腔特性进行了分析和仿真,并着重分析和总结了耦合腔链的几何参数对色散特性和特征阻抗的影响。研究结果表明:对于工作在THz频段的高次模同轴耦合腔链,采用TM_{10, 1, 0}模为工作模式是合理的选择; 工作于2π腔模的0.3 THz TM_{10, 1, 0}模同轴耦合腔链具有较大的特征阻抗,但模式间隔较小,因此可将其应用于窄带太赫兹扩展互作用器件; 增大高次模耦合腔链的耦合槽张角是增大模式间隔的最佳途径。     

Total cross sections of electron scattering by several sulfur-containing molecules OCS, SO2, SF4, SF6, SF5CF3, SO2Cl2 and SO2ClF at 30–5000?eV

Total cross sections of electron scattering by several sulfur-containing molecules OCS, SO₂, SF₄, SF₆, SF₅CF₃, SO₂Cl₂ and SO₂ClF are calculated at the Hartree-Fork level employing the modified additivity rule approach. The modified additivity rule approach, which was proposed by Shi et al. [Eur. Phys. J. D 45, 253 (2007); Nucl. Instrum. Meth. B 254, 205 (2007)], takes into consideration that the contributions of the geometric shielding effect vary as the energy of incident electrons, the target’s molecular dimension and the atomic and electronic numbers in the molecule. The present investigations cover the impact energies ranging from 30 to 5000 eV. The quantitative total cross sections are compared with those obtained by experiments and other theories. Good agreement is observed even at energies of several tens of eV. It shows that the modified additivity rule approach is applicable to carry out the total cross section calculations of electron scattering by these sulfur-containing molecules at intermediate and high energies, especially over the energy range above 100 eV or so. In the present calculations, the atoms are still represented by the spherical complex optical potential, which is composed of static, exchange, polarization and absorption terms.     

10－5000 伏下电子被多原子分子CF4, CF3H, C2F4, C2F6, 及 C2H3F3散射总结面的计算

利用可加性规则和光学势方法计算了能量在10-5000 eV范围内电子被多原子分子CF4, CF3H, C2F4, C2F6, 及 C2H3F3的总结面，并与已有的实验结果和理论计算进行了比较，与这些结果符合得很好。对于CF4, CF3H, C2F4, C2F6, 及 C2H3F3在1000eV以上没有实验数据，本文对实验研究提供了对比和预测的数据。     

SO5 SU2 SU2 U1 U1及SO5 U1 U1的矢量相干态表示

本文讨论了SO₅ SU₂ SU₂ U₁ U₁及SO₅ U₁ U₁的VCS表示.计算了SO₅ U₂ U₂的约化矩阵元,并利用K矩阵技术确定了SO₅权的多重度.     

Interaction of H2S with α-Fe2O3(0 0 0 1) surface

The atomic-scale structural changes in an α-Fe₂O₃ (hematite) (0 0 0 1) surface induced by sulfidation and subsequent oxidation processes were studied by X-ray photoemission spectroscopy, LEED, and X-ray standing wave (XSW) measurements. Annealing the α-Fe₂O₃(0 0 0 1) with a H₂S partial pressure of 1 × 10⁻⁷ Torr produced iron sulfides on the surface as the sulfur atoms reacted with the substrate Fe ions. The oxidation state of the substrate Fe changed from 3+ to 2+ as a result of the sulfidation. The XSW measured distance of the sulfur atomic-layer from the unrelaxed substrate oxygen layer was 3.16 Å. The sulfide phase consisted of three surface domains identified by LEED. Formation of the two-dimensional FeS₂ phase with structural parameters consistent with an outermost layer of (1 1 1) pyrite has been proposed. Atomic oxygen exposure oxidized the surface sulfide to a sulfate () and regenerated the α-Fe₂O₃(0 0 0 1) substrate, which was indicated by a (1 × 1) LEED pattern and the re-oxidization of Fe to 3+.