Transition probabilities in the C2 ∑+-X2 II system of CH

Relative Einstein emission coefficients are measured for several bands of the C²∑⁺-X² II system of the CH radical, using laser-induced fluorescence in an atmospheric pressure flame. The results are compared with theoretical calculations; a previously calculated ab initio electronic transition moment, together with Morse wave functions, forms an excellent representation of the experimental results.     

Peculiarities of α → β transformation in the Pd-In-Ru-H system

A precise X-ray diffractometry method is employed to investigate a Pd-In-Ru alloy foil subjected to electrolytic hydrogenation. It is revealed that an increase in the scattering volume of the sample and its multiphase disintegration are caused by the α → β transformation. The basic characteristics of the given transformation are established.     

On the rotational intensity distribution in the a1Δg → X3Σg− magnetic dipole transition of oxygen molecule

The relative intensity distribution in the rotational structure of the a¹Δ_g → X³Σ_g⁻ magnetic dipole transition of molecular oxygen is examined. Use is made of experimental data obtained from the high-resolution (0.02 cm⁻¹) FTS recording of the 0-0 band published by C. Amiot and J. Verges (Canad. J. Phys. 59, 1391–1398 (1981)). Comparison of the experimental and theoretical intensities indicates that rotational linestrength formulas containing purely vibronic transition moments are inadequate and need to be supplemented by two additional parameters of rovibronic origin.     

Variation in the structural state of the α-phase in the Pd-In-H system during the β → α transformation

Increasing the concentration of indium atoms and hydrogen was found in the α-phase of the foil of a Pd-In alloy (with 5.3 and 5.0 at % In) after its electrolytic hydrogenation and 500-h relaxation. It is shown that the structural variations in the foil during the β → α transformation are nonmonotonic.     

BH分子X1∑+和B1∑+态的理论研究

本文应用 Gaussian03 程序包中提供的完全活性空间自洽场 (CASSCF) 方法,采用标准基组 6-311++G(3d,2p) 对 BH 分子X1∑+和B1∑+态势能曲线进行了单点能计算.在此基础上,利用相关理论将计算结果拟合到 Murrell-Sorbie函数得到了与各电子态相对应的光谱常数和力常数,并将计算结果与实验和其他理论结果进行了比较.同时,我们还利用光谱常数与力常数以及 Murrell-Sorbie函数之间的关系计算了与实验光谱数据相对应的力常数和 Murrell-Sorbie 函数,并与CASSCF结果进行了比较得出了一些有价值的结论.最后,对于具有双极小值的B1∑+态给出了更精确的定量的信息.     

Vibrational analysis of the (B 2 П→X 2 П) system of NS

A few red degraded bands attributable to NS have been reported earlier byFowler andBarker, Dressler andBarrow et al, and they occur in the same region (2300 to 2700 Å) as the bands of the known systems (C ² ∑ ⁺?X ² П) and (A ² Δ?X ² П). Measurements made on the heads of some of these weak bands ledBarrow et al. to believe that these bands may form a system analogous to theβ-system of NO and be due to a² П-² П transition. The spectrum of NS has now been studied in a little more detail by means of an uncondensed discharge through dry nitrogen and sulphur vapour in the presence of argon and thirty three bands belonging to this system have been recorded in the region 2280 to 2760 Å. It has been found possible to represent the band heads by means of the equation

$$^v {\text{head}} {\text{ = }} \left. {_{43182 \cdot 5}^{{\text{43311}} \cdot {\text{5}}} } \right\}_{ - [1219 \cdot 20(v'' + \tfrac{1}{2}) - 7 \cdot 48(v'' + \tfrac{1}{2})^2 ].}^{ + [761 \cdot 04(v' + \tfrac{1}{2}) - 5 \cdot 10(v' + \tfrac{1}{2})^2 ]}$$     

Variation of Satellite Intensity Factors with n in the 1s~2s∈lc→1s~23dnl→1s~2pnl Dielectronic Recombination of Lithiumlike Ions

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Kinetics of the β→α transformation and the hierarchical nature of structure defects in the two-phase state in the Pd-H system

Possible types of time dependences p(t) describing the kinetics of the β→α a transformation in the Pd-H system are presented based on the theory of hierarchical structures. It is shown that one factor influencing the change in the time dependence p(t) is the degree of regularity in the distribution of defects in the hierarchical complexes and the strength of the hierarchical coupling determining the number of hierarchically coupled levels. Analysis of the relations obtained and the experimental data made it possible to distinguish the most likely physical causes for the retardation of the β→α a transformation. Fiz. Tverd. Tela (St. Petersburg) 49, 1621–1626 (September 1999)     

π-Electron Densities in Molecules ΦCHX1X2 and Correlation with the Intensity of the 00 Band of the Secondary Transition

In molecules such as ΦX₁X₂X₃the intensity of the secondary transition of the benzene chromophore, strongly depends on long range interactions involving a σ·π coupling between orbitals belonging to the C_α-X bonds, and the πΦ system. Such a coupling distorts the symmetry of the π_Φ system(1–5). The secondary transition (towards 260 nm) which is forbidden when the symmetry is D_6h - as in the benzene molecule itself where only the low intensity progression A isobserved - becomes all the more allowed as the substituent is able to distort the πΦ cloud towards a C_2V symmetry. A new progression called B is observed. Its intensity is usually evaluated by the measure of its 00 band. The distorsion of symmetry arises because of the π donating or π withdrawing electronic effects of the substituent(1–7). These phenomena have been explained on the ground of a V shaped function(l) : ε₀₀ = f(σ), where σ is a parameter linked to the electronic effects of the substituents. When the whole substituent is a π donating one, its π donating effect is lowered by an increase of the electron attracting power of the groups X : the perturbation of the D_6h symmetry is lessened and ε₀₀ decreases. On the contrary, when the whole substituent is a π withdrawing one, an increase of the withdrawing power of the groups X increases the withdrawing power of the whole substituent, the distorsion of the D6h symmetry increases and ε₀₀ increases too. The minimum of the V shaped curve correspond to the species for which the π donating tendency of the aliphatic part of the substituent is quenched by the electron withdrawing tendency of the groups X. The D_6h symmetry of the πΦ cloud is restored. The transition is forbidden and the system A only is observed.     

Probabilities of rovibronic transitions in the I 1Π g − , J 1Δ g − →C 1Π ± u systems of bands of the deuterium molecule

Probabilities of spontaneous rovibronic transitions I ¹Π _g ^? , v′ J′, J ¹Δ _g ^? , v′, J′→C ¹Π _u ^± , v″, J″ of the D₂ molecule (for vibrational and rotational quantum numbers v′=v″=0–3 and J′=1–9, J″=J′±1) have been obtained for the first time. They were determined using (1) the previously proposed nonadiabatic model, which takes into account the electron-rotational interaction of the upper levels; (2) the coefficients of expansion of wave functions of perturbed states in the Born-Oppenheimer basis, which were found from the experimental data on rovibronic terms; and (3) semiempirical b initio data on electronic transition dipole moments of the 3dπ¹Π_g→2pπ¹Π_u and 3dπδ¹Δ_g→2pπ¹Π_u transitions. The dependences of the transition probabilities on J′ for the same bands of both hydrogen isotopomers H₂ and D₂ were found to be identical. They represent monotone functions for R and P branches and functions with a maximum (minimum) for Q branches. The ratios of transition probabilities of different isotopomers for different branches of the same systems of bands and for the same branches of different systems of bands were found to be correlated. The semiempirical values obtained in the paper agree with the experimental values within the limits of the errors of their determination. The nonempirical values of transition probabilities agree with the experiment considerably worse.     

Uncertainties of the $$B\rightarrow D$$B→ D transition form factor from the D-meson leading-twist distribution amplitude

The \(B\rightarrow D\) transition form factor (TFF) \(f^{B\rightarrow D}_+(q^2)\) is determined mainly by the D-meson leading-twist distribution amplitude (DA) , \(\phi _{2;D}\), if the proper chiral current correlation function is adopted within the light-cone QCD sum rules. It is therefore significant to make a comprehensive study of DA \(\phi _{2;D}\) and its impact on \(f^{B\rightarrow D}_+(q^2)\). In this paper, we calculate the moments of \(\phi _{2;D}\) with the QCD sum rules under the framework of the background field theory. New sum rules for the leading-twist DA moments \(\left\langle \xi ^n\right\rangle _D\) up to fourth order and up to dimension-six condensates are presented. At the scale \(\mu = 2 \,\mathrm{GeV}\), the values of the first four moments are: \(\left\langle \xi ^1\right\rangle _D = -0.418^{+0.021}_{-0.022}\), \(\left\langle \xi ^2\right\rangle _D = 0.289^{+0.023}_{-0.022}\), \(\left\langle \xi ^3\right\rangle _D = -0.178 \pm 0.010\) and \(\left\langle \xi ^4\right\rangle _D = 0.142^{+0.013}_{-0.012}\). Basing on the values of \(\left\langle \xi ^n\right\rangle _D(n=1,2,3,4)\), a better model of \(\phi _{2;D}\) is constructed. Applying this model for the TFF \(f^{B\rightarrow D}_+(q^2)\) under the light cone sum rules, we obtain \(f^{B\rightarrow D}_+(0) = 0.673^{+0.038}_{-0.041}\) and \(f^{B\rightarrow D}_+(q^2_{\mathrm{max}}) = 1.117^{+0.051}_{-0.054}\). The uncertainty of \(f^{B\rightarrow D}_+(q^2)\) from \(\phi _{2;D}\) is estimated and we find its impact should be taken into account, especially in low and central energy region. The branching ratio \(\mathcal {B}(B\rightarrow Dl\bar{\nu }_l)\) is calculated, which is consistent with experimental data.     

Study of B c → D π in the perturbative QCD approach

We investigate the branching ratios and direct CP-asymmetries of the and decays in the PQCD approach. All the diagrams with emission topology or annihilation topology are calculated strictly. A branching ratio of 10^-6 and 10^-7 for and decay is predicted, respectively. Because of the different weak phase and strong phase from penguin operator and two kinds of tree operator contributions, we predict a possible large direct CP-violation: and when γ = 55°, which can be tested in the coming LHC. PACS: 13.25.Hw, 12.38.Bx     

Time-dependent quantum wave packet and quasiclassical trajectory studies of the Au(2S) + H2(X1∑+g) → AuH(X1∑+g) + H(2S) reaction

The time-dependent quantum wave packet (TDWP) and quasiclassical trajectory calculations (QCT) are carried out for the Au(²S) + H₂(X¹∑⁺_g) → AuH(X¹∑⁺_g) + H(²S) reaction on a global potential energy surface. The reaction probabilities at a series of J values, integral cross sections (ICSs) and differential cross sections of the title reaction are calculated by the TDWP method. For reaction probabilities, there are a mass of sharp oscillations at low collision energy, which can be attributed to resonances supported by the potential well. Due to the endothermicity of the title reaction, the total ICS shows a threshold about 1.53 eV. In order to further investigate the reactive mechanism, the lifetime of complex is calculated by QCT method. At the low collision energy, most intermediate complexes are long lived, which implies that the reaction is governed by indirect reactive mechanism. With the collision energy increasing, the direct reactive mechanism occupies the dominant position. Due to the change of the reactive mechanism, the angular distribution shifts toward the forward direction with collision energy increasing. The isotopic variant, Au + D₂→AuD + D reaction, is also calculated by TDWP method. The calculated reaction probabilities and ICSs show that the isotope effect reduces the reactivity.     

HeH+分子X 1∑+、A 1∑+和a 3∑+态的势能函数与光谱常数研究

以Aug-cc-pVDZ、Aug-cc-pVTZ、Aug-cc-pVQZ和Aug-cc-pV5Z为基函数,分别采用组态相互作用(CI)和完全活性空间自洽场(CASSCF)方法对HeH+的X 1∑+、A 1∑+和a 3∑+的平衡结构、离解能、绝热跃迁能、谐振频率和势能曲线进行了计算。并选用Murrell-Sorbie势能函数对势能曲线进行拟合,利用拟合的参数值计算出了力常数和光谱数据。结果表明以Aug-cc-pV5Z为基函数,采用CI方法的计算值与实验值和其它理论结果吻合较好。     

Investigation of the character of the exchange interaction in the system Hg1−xMnxSe

A new method is proposed for determining the magnetic characteristics (magnitude and sign of the exchange interaction energy and the average size of clusters of magnetic ions) of dilute solid solutions of semimagnetic semiconductors at low temperatures based on oscillation measurements. The method makes it possible to find the magnetic characteristics of the indicated systems at temperatures between the point of the transition into the spin glass state and the temperature corresponding to the characteristic binding energy of magnetic atoms in clusters, for which standard methods based on the measurement of the magnetic susceptibility are not effective. The method is used to study the character of the exchange interaction in the system of solid solutions Hg_1–xMn_xSe as a function of their composition as well as under conditions of hydrostatic compression. To this end the oscillations of the magnetoresistance (Shubnikov-de Haas (SH) effect) in single-crystalline samples of Hg_1–xMn_xSe in the region of compositions 0.001 x 0.23 in magnetic fields H up to 65 kOe at temperatures T = (0.4–20) K and pressures up to 16 kbar were studied.Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 11, pp. 29–39, November, 1989.     

Comparison of semiempirical and ab initio absolute probabilities of rovibronic transitions for the I 1Π g − , J 1Δ g − →C 1Π u ± system of bands of the H2 molecule

The absolute values of probabilities of the I ¹Π _g ^? , v′, J′; J ¹ Δ _g ^? , v′, J′→C ¹Π _u ^± , v″, J″ spontaneous transitions in the H₂ molecule (for the vibrational and rotational quantum numbers v′=v″=0–3, J′=1–6, and J″=J′, J′ ±1) are calculated by using ab initio and semiempirical data on the dipole moments of the 3dπ ¹Π_g, 3dδ¹Δ_g→2pπ¹Π_u electronic transitions. In both cases, the calculations are performed both in the adiabatic approximation and with an allowance for the nonadiabatic effect of electronic-rotational interaction. The coefficients of expansion of the wave functions of perturbed rovibronic states in the Born-Oppenheimer basis functions used in the calculations were obtained in the approximation of pure precession from experimental values of the terms. It was found that the values of transition probabilities based on the ab initio calculations systematically exceed the corresponding semiempirical data by a factor of 1.2–1.9 for the I ¹Π_g→C ¹Π _u ^± transition and by a factor of 1.4–1.6 for the J ¹Δ _g ^? →C ¹Π _u ^± transition. It was established that the difference between the ab initio and semiempirical values of electronic transition moments virtually has no effect on the dependence of the transition probabilities on the vibrational quantum numbers. The discrepancies between the results of adiabatic and nonadiabatic calculations are significant and reach two orders of magnitude, which is indicative of the important role of perturbations in the probabilities of the transitions considered.     

New analysis of the Douglas-Herzberg system (A1Π- X1Σ+) in the CH+ ion radical

Three bands of the A¹Π- X¹Σ⁺ system in the ¹²CH⁺ ion radical have been rephotographed under high resolution as an emission spectra using a Geissler-type discharge tube. The conventional technique of spectroscopy has been implemented. Using the Th lines as a standards, as well as an interferometric comparator equipped with a photoelectric scanning device, the 0-0 , 0-1 and 2-1 bands have been reanalyzed. By means of much longer bands (J_max = 17 in the Q(J) branch of the 0-0 band; J_max = 16 in the R(J) branch of the 0-1 band; J_max = 14 in the P(J) and Q(J) branches of the 2-1 band), than have been observed so far, as well as the merged calculations, using another five bands given by Carrington et al. [A. Carrington, D.A. Ramsay, Phys. Scripta 25, 272 (1982)] additionally, more accurate molecular constants for the X¹Σ⁺ state, the improved reduced band system origin T_e = 24118.726 (14) cm^-1 as well as for the first time the equilibrium molecular constants with their one standard deviation for the A¹Π state in the CH⁺ molecule have been computed: ω_e'=1864.402(22), ω_ex_e'=115.832(14), ω_ey_e'= 2.6301(24), B_e'=11.88677(72), α_e'= 0.9163(18), γ_e'= -2.29(12)×10^-2, ε_e'= 4.95(20)×10^-3, D_e'=1.92960(31)×10^-3, β_e'= 1.0733(50)×10^-4, δ_e'= -1.312(16)×10^-5, , α_qe'= -3.14(16)×10^-3, and q_De'= -2.20(14)×10^-5 cm^-1. Only in our research the addition to the zero-point energy Y'₀₀=-1.9430 cm^-1 and cm^-1 have been calculated. The equilibrium bond lengths of r'_e=1.235053(37) ? and ? for the A¹Π and X¹Σ⁺ states, respectively have been computed. Full quantum-mechanics characteristic of the A-X bands system in the ¹²CH⁺ molecule, i.e. RKR turning points, the Franck-Condon factors and r-centroids have been obtained. Dissociation energies D_e^{X1 Σ+}=(38470± 3503) cm^-1 and D_e^{A1 Π}= (14415 ±3509) cm^-1 for the molecule under consideration have been estimated.