Rotational spectrum and spectroscopic constants of the phosphine molecule in the ground vibrational state

A comprehensive investigation of both the allowed and the forbidden rotational spectra of the phosphine molecule, PH₃, in the ground vibrational state is described. The new experimental microwave investigation covers the frequency region from 300 to 1070 GHz.     

Rotational motion,shell structure and coherent state dynamics

We analyze the dynamics of coherent states in a two-dimensional model of rotational motion using the unitary group and the schematic Q·Q force. We find a uniform rotation of the nuclear quadrupole. Application of the gauge invariant periodic quantization method yields the exact rotational spectrum.     

Rotational constants for HCN and DCN

Microwave measurements of rotational transitions within vibrationally excited states of several isotopic species of HCN have given improved values for the pertinent B_v constants. These new data have been combined with infrared measurements given in the literature (ncluding D_v terms) to arrive at a set of rovibrational constants (α and γ constants) which is consistent with all available data. Bond distances resulting from several different B_e approximations are intercompared to assess the variability of the r_e values and the importance of the γ terms. The latest r₀ and r_s bond distances are also given.     

Rotational constants of the E O+g state of I2 determined by polarization spectroscopy

The resonant 2-photon E(O⁺_g) ← B(O⁺_g) ← X(O⁺_g) transition of I₂ vapor has been studied by polarization spectroscopy, leading to a rotational analysis of the ν = 0–15 vibrational levels of the E state. The principal constants determined are $\text{B}{}_{\mathrm{e}}\text{= 19.9738(42) × 10}{}^{-3}\text{, α}{}_{\mathrm{e}}\text{= 5.602(84) × 10}{}^{-5}\text{, γ}{}_{\mathrm{e}}\text{= 1.02(41) × 10}{}^{-7}\text{, D}{}^{\mathrm{e}}{}_{\mathrm{J}}\text{= 3.040(74) × 10}{}^{-9}\text{cm}{}^{-1}\text{, and r}{}_{\mathrm{e}}\text{= 3.6470(5)}\text{A}\text{?}$.     

二氧化铀电子结构和弹性性质的第一性原理研究

本文采用第一性原理的方法系统研究了UO₂的晶体结构、电子结构和弹性性质. 在计算中采用广义梯度近似结合Hubbard U项描述电子的局域强关联效应. 首先通过计算能带带隙大小并与理论值比较的方法, 得到了合理的有效库仑相关作用能(U_eff)的取值, 同时通过态密度的计算, 进一步验证了U_eff取值的合理性. 计算得到UO₂中U原子的U_eff值为3.30 eV (U_eff=U-J, U=3.70 eV, J=0.40 eV). 应用此参数计算得到的UO₂晶格常数为5.54 Å, 带隙宽度为2.17 eV. 该结果优于目前现有的研究结果, 同时在同样的U_eff值条件下计算所得到的弹性常数与实验值也符合得较好. 相较于之前的基于实验测量并分析得到的U_eff值, 我们所采用的方法在对UO₂性质描述上更为准确. 不同的有效库仑相关作用能取值下的态密度结果表明, 有效库仑相关作用能的大小可以影响铀原子5f电子轨道的分布.     

The spectra and structure of indium iodide: The rotational and vibrational constants of the B 1 state

The rotational constants of the B 1 state of indium iodide are reported for the first time as B_e = 0.037533 cm⁻¹ and α_e = 0.000289 cm⁻¹ while T_e = 25050.60 cm⁻¹ for the B1-X0⁺ transition. Accurate vibrational constants are also computed from measured Q heads as ω_e= 146.36 cm⁻¹ and ω_eχ_e = 2.20 cm⁻¹.     

Rotational constants of the singlet electronic states of the TiO molecule

All the published measurements of the singlet systems of TiO have been surveyed and used in conjunction with recently obtained constants for the a¹Δ state to obtain improved rotational constants for all the singlet states. During the course of this analysis, new measurements were made of the 0-0 band of the δ(b¹Π-a¹Δ) system.     

非对称DBR-金属-DBR结构的光学Tamm态理论研究

作为一种特殊的金属表面态, 光学Tamm态 (OTS) 对光的控制和操作具有独到优势, 在新一代光子器件设计中备受青睐. 本文基于分布式Bragg反射镜(DBR)-金属-DBR(DMD)结构, 通过金属两侧 DBR中心频率的失配引入不对称机制, 设计和控制可见光区域OTS的产生; 通过分析反射谱及电场分布特性, 揭示了金属两侧OTS的相互作用及变化规律. 结果表明: DMD结构可支持两个不同本征波长OTS 存在, 失配量δ将影响两个OTS的强度及本征波长, 即随着δ变化OTS 出现上下两个分支; 同时, 入射光的偏振态、入射角等也对OTS的强度及本征波长具有明显影响. 关键词： 金属表面态 光学Tamm态 分布式Bragg反射镜     

Rotational and hyperfine constants of CD3I

The rotational spectra of CD₃I (v = 0; v₃ = 1; v₆ = 1) and of ¹³CD₃I in its ground state were observed between 8 and 320 GHz. For the ground state of CD₃I, pure quadrupole resonances were also measured by laser-radiofrequency double resonance. These data have been used to determine with high accuracy the rotational, centrifugal distortion, and hyperfine constants.     

Rotational spectra of quinoline and of isoquinoline: spectroscopic constants and electric dipole moments

Rotational spectra of quinoline and of isoquinoline have been observed in the centimeter- and millimeter-wave regions. The spectra were assigned on the basis of bands formed by high-J transitions, which were measured up to J″?128 and ν?234 GHz. Complementary measurements were also made on low-J, centimeter-wave spectra observed in supersonic expansion and with fully resolved nuclear quadrupole hyperfine structure. Accurate rotational, centrifugal distortion and hyperfine splitting constants for the ground states of both molecules are reported. The electric dipole moments for the two molecules were also determined from Stark effect measurements and are μ_a=0.14355(19), μ_b=2.0146(17), μ_tot=2.0197(17) D for quinoline, and μ_a=2.3602(21), μ_b=0.9051(14), μ_tot=2.5278(20) D for isoquinoline. The experimental observables were found to be rather accurately predicted by MP2/6-31G** ab initio calculations, and corresponding molecular geometries are also reported.     

The spectra and structure of indium iodide: The rotational and vibrational constants of the A0 state

The rotational constants of the A0⁺ state of InI are reported for the first time as B_e = 0.038077 cm⁻¹ and α_e = 0.0002373 cm⁻¹, while T_e = 24402.91 cm⁻¹ for the A0⁺-X0⁺ transition. Accurate vibrational constants for both the A0⁺ and X0⁺ states are computed from the derived band origins.     

Optical constants of titanium and silicon dioxide films

In this paper a study of optical constants of titanium and silicon dioxide films prepared in Balzers BAK 600 and BA 510 conventional high-vacuum apparatus is described. Both the dispersion and the geometrical thickness were determined from normal reflectance spectrum by adapted general algorithm of the statistical interpretation of measured data. The dependence of optical constants on oxygen pressure for both materials and the evaporation rate dependence for titanium dioxide were obtained. The time changes of these constants were also measured.     

Rotational spectrum and structure of asymmetric dinitrogen trioxide, N2O3

The rotational spectra of the ground vibrational state and the ν₉ = 1 torsional state have been reinvestigated and accurate spectroscopic constants have been determined. The torsional frequency, ν₉ = 70(15) cm⁻¹, has been determined by relative intensity measurements. The assignment of the infrared spectrum has been slightly revised and an accurate harmonic force field has been calculated. The equilibrium structure has been determined using different, complementary methods: experimental, semi-experimental and ab initio, leading to r(NN) = 1.870(2) Å, in particular.     

Vibrational luminescence of CO2 excited by dc discharge: Rotational and vibrational molecular constants

High-resolution measurements have been performed on 33 emission bands of the carbon dioxide molecule from 4.2 to 4.7 μm. Accurate values of the vibrational and rotational constants of 39 vibration levels were obtained. Molecular constants were calculated from observed wavenumbers.     

Rotational constants of malonaldehyde and isotopic species derived from ab initio results

A quantum mechanical treatment based on ab initio results for the 21-dimensional potential energy surface of malonaldehyde is extended to yield the rotational constants of the lowest two states of the hydrogen transfer motion. The approximate separation of rotation from internal motion by an Eckart type transformation allows one to use a restricted basis set involving not more than one quantum of excitation for the 20 small vibrations. The results agree with experiment on the apparent structural effects of tunnelling excitation and their dependence on isotopic substitution. In the case of asymmetrically substituted species, the extent of localization confirms qualitative estimates from observation. The second moments derived from the rotational constants indicate that the molecular extension is underestimated in the O···O direction and overestimated perpendicular to this direction within the molecular plane. The agreement with experiment is shown to improve significantly by correcting the equilibrium geometry but only marginally by varying further properties of the minimum energy path.     

Rotational spectrum and structure of Si3

The rotational spectrum of a pure silicon cluster, the Si3 trimer, has been observed for the first time. From the rotational constants of the normal and the 29Si and 30Si isotopic species, a precise geometrical structure has been derived: the trimer is an isosceles triangle with a bond to the apex Si of length 2.177(1) A and an apex angle of 78.10(3) degrees. The substantial inertial defect and fairly large centrifugal distortion suggest that the molecule possesses a shallow bending potential. Si3 is a good candidate for astronomical detection because radio lines of comparably massive silicon molecules (e.g., SiC2, SiC4, and SiS) are readily observed in at least one astronomical source. The rotational spectra of Si6, Si9, and even larger polar silicon clusters may be detectable with the present technique, as well as similar germanium clusters.     

Sulfur dioxide adsorbed on graphene and heteroatom-doped graphene: a first-principles study

The adsorption of sulfur dioxide (SO₂) on intrinsic graphene and heteroatom-doped (B, N, Al, Si, Cr, Mn, Ag, Au, and Pt) graphene samples was theoretically studied using first-principles approach based on density functional theory to exploit their potential applications as SO₂ gas sensors. The structural and electronic properties of the graphene-molecule adsorption adducts are strongly dependent on the dopants. SO₂ molecule is adsorbed weakly on intrinsic graphene, and B-, N-doped graphene; in general, strong chemisorption is observed on Al-, Si-, Cr-, Mn-, Ag-, Au-, and Pt-doped graphene. The adsorption mechanisms are discussed from charge transfers and density of states. This work reveals that the sensitivity of graphene-based chemical gas sensors for SO₂ can be drastically improved by introducing appropriate dopant, and Cr, as well as Mn, may be the best choices among all the dopants.     

Rotational diffusion of complex molecules in nonviscous solutions in the ground state and the excited state

Translated from Zhurnal Prikladnoi Spektroskopii, Vol. 50, No. 5, pp. 790–795, May, 1989.