共查询到20条相似文献,搜索用时 31 毫秒
1.
J.D. Petke Gerald M. Maggiora Lester L. Shipman Ralph E. Christoffersen 《Journal of Molecular Spectroscopy》1978,73(2):311-331
Ab initio configuration interaction wavefunctions and energies are reported for the ground state and many low-lying singlet and triplet states of magnesium chlorin and chlorin, and are employed in an analysis of the electronic absorption spectra of these systems.In chlorin, the calculated visible spectrum consists of two states, the lower energy, y-polarized state exhibiting moderate absorption intensity in contrast to the very weak absorption of the higher energy x-polarized state. The configurational composition of both states is well described by the four-orbital model. Five states are responsible for the Soret band envelope. A moderately intense y-state lies under the low energy edge of the band envelope, while two x-polarized states of moderate and strong intensity, respectively, are responsible for the band maximum. The final two states lie at the high energy edge of the Soret band and introduce a measure of asymmetry into the band envelope. Two states of very weak oscillator strength are also found in this region of the spectrum. All the Soret states are of complex configurational composition, and several of the higher lying states contain contributions from doubly excited configurations.The calculated visible spectrum of magnesium chlorin also consists of two states, with the weakly absorbing x-polarized state lying approximately 200 cm?1 lower in energy than the moderately intense y-polarized state. The configurational composition of both states is well described by the four-orbital model. Four states constitute the bulk of the intensity in the Soret band envelope. In distinction to chlorin, the moderately intense state at the low energy edge of the band envelope is x-polarized. Two intense states of y- and x-polarization, respectively, constitute the band maximum region, and a single x-polarized state of moderately strong intensity can be assigned to the high energy shoulder of the band envelope. Two other weakly absorbing states are also found in this region, along with another weakly absorbing state of mixed in-plane and out-of-plane polarization. No clearly defined states are observed. As was the case for chlorin, all the Soret states are of complex configurational composition, and some of the higher energy states contain significant contributions from doubly excited configurations.Chlorin and magnesium chlorin both possess three states which lie below S1 and a single which lies slightly above S2. All four of the low-lying states in each molecule are well described by the four-orbital model, with T1 being essentially a single configuration in each case. The remainder of the states are clustered in the same energetic region as the comparable Soret states, with comparably complex configurational compositions.Dipole moments and charge distributions for low-lying singlet and triplet states are also reported, and are used to rationalize chemical reactivity characteristics. 相似文献
2.
Measurements of the molar magnetic susceptibility (Xm) of a powdered sample of Nd2(WO4)3 in the temperature range 300–900 K, and the electrical conductivity (σ) and dielectric constant (? of pressed pellets of the compound in the temperature range 4.2–1180 K are reported. Xm obeys the Curie-Weiss law with a Curie constant C= 3.13 K/mole, a paramagnetic Curie temperature θ= ?60 K and a moment of Bohr magnetons, p= 3.49 for the Nd3+ ion. The electrical conductivity data can be explained in terms of the usual band model and impurity levels. Both the σ and ?data indicate some sort of phase transition round 1025 K. The conductivity follows Mott's law in the temperature range . The dielectric constant increases slowly up to 600 K, as is usual for ionic solids. The increase becomes much faster above 600 K, which is attributed to space-charge polarization of thermally generated charge carriers. 相似文献
3.
The J = 2?1 microwave spectrum of six isotopic species of HSiF3 has been observed and assigned in excited states of five of the six fundamental vibrations. The assignment is based on relative intensities, double resonance experiments, and trial anharmonic force constant calculations. Analysis of the spectra leads to experimental values for five of the constants, all three l-doubling constants qt, one Fermi resonance constant φ233, and one zeta constant .The harmonic force field has been refined to all the available data on vibration wavenumbers, centrifugal distortion constants, and zeta constants. The cubic anharmonic force field has been refined to the data on and qt constants, using two models: a valence force model with two cubic force constants for SiH and SiF stretching, and a more sophisticated model. With the help of these calculations, the following equilibrium structure has been determined: , , ∠HSiF = 110.64(±3)°, 相似文献
4.
Excitation functions at θ = 90° have been measured for , , and , in the range E3He = 3–19 MeV. The first reaction has also been studied at θ = 40°. Excitation functions at 90° have also been measured for and for E3He = 19–26 MeV. Angular distributions have been measured for the first four reactions.For the most excitation functions, a broad peak is observed, several MeV wide, centred at about Ex≈ 20 MeV. Superimposed on this, in some cases, are narrower peaks, with width ≈ 1 MeV. Energies and widths have been extracted for all resonances.Cluster-model calculations have been carried out, using methods similar to those which have proved successful for low-lying states in A= 18–19 nuclei. No satisfactory correspondence with the present results was found. The shell model has been used to calculate Γ3He and Γγ for 1?ω excitations in the final nuclei. These generally show good agreement with the trends of the experimental data. The results are consistent with the excitation of the giant dipole resonance in 3He capture, but much more weakly than in proton capture. 相似文献
5.
6.
Dependence of static dielectric susceptibility and correlation length of charge density waves (CDW) with weak defects on parameter of incommensurability with lattice is investigated. In almost commensurate phase (h?hchc), and Rc ~ (h ? hc). In. Far from commensurability , , where a is the dimensionless ratio of random potential intensities, corresponding to backward and forward scattering impurities. 相似文献
7.
Emission spectra for the electronic transitions and of He2 are reported and the electronic structures of and characterized. The energy levels associated with exhibit extensive channel mixing, which leads to a breakdown of conventional band models for the higher n1-members of these Rydberg “series.” However, a model based on multichannel quantum defect theory quantitatively correlates the observed level structures. The higher-energy () portions of the channels can be represented by two eigen-quantum defects μ1 = 0.225 and μ2 = 0.930 and the close- to loose-coupling matrix elements and . The inclusion of energy dependence in the μα's leads to quantitative correlations for all n1-values. 相似文献
8.
Although is forbidden in near case c molecules the A′ ← X transition can be efficiently accomplished by the three-step sequence . Transitions to a range of levels of A′, vA′ = 2–38, have been recorded by this means, using J-selective polarization-labeling spectroscopy. Principal constants of the A′ state of I35Cl are Te = 12682.05, ωe = 224.57, ωeχe = 1.882, ωeye = ?0.0107, Be = 0.08653, and αe = 0.000675 cm?1. The A′ state is therefore similar in its physical characteristics to two other (relatively) deep states, and , of the 2431 configuration. 相似文献
9.
G. Andersson M. Asghar A. Emsallem E. Hagberg B. Jonson 《Physics letters. [Part B]》1976,61(3):234-236
Using a target prepared by on-line isotope separation, thermal neutron capture in 84Rb (Iπ = 2?) has been shown to induce proton emission to the ground state (0+) and first excited state (2+) of 84Kr. The branching ratio was measured as , favouring a assignment of the capturing state without excluding , and the (nth, p) cross section as 12 ± 2 b. The energy available for the process was determined to be 3.45 ± 0.01 MeV, in agreement with other mass data in the region. 相似文献
10.
Observations of the spectrum of SnS excited in chemiluminescence have led to the characterization of two low-lying excited states of SnS, , with Te = 18 143.9 cm?1, and , with Te = 22 021.3 cm?1. Extended rotational analyses of the perturbed bands observed in the absorption spectrum enable assignments to be suggested for the components and 1 of 3Σ? and of 3Π. 相似文献
11.
C. Evangelista B. Ghidini A. Palano V. Picciarelli G. Zito P. Mättig K. Müller E. Paul W. Rühmer B.R. French D.H. Miller W.A. Mitaroff C. Palazzi-Cerrina R. Strub A.S. Thompson P.L. Woodworth M. Edwards L. Pregernig 《Physics letters. [Part B]》1977,70(3):373-376
Inclusive production is studied in π?p interactions at 16 GeV/c with x? > 0.2. The is found to be pre-dominantly centrally produced with cross section for x? > 0.2 and compares closely to data on production in π+p interactions at the same energy. 相似文献
12.
Taisuke Nakanaga Shigeo Kondo Shinnosuke Saëki 《Journal of Molecular Spectroscopy》1980,81(2):413-423
The Coriolis interactions between ν1 and ν3, and between ν2 and ν3 in SO2 have been analyzed to obtain the signs of the products and . It has been found that both of the signs of these products are positive. Then, relative signs of () have been determined using the calculated values of the Coriolis zeta constants for the present definition of the normal coordinates. The obtained sign combination of () is ±(+?+), which agrees with the one predicted by the molecular orbital calculations. Using the sign combination (+?+), the polar tensors of S and O atoms were also calculated. 相似文献
13.
Harry Donald Brooke Jenkins Kenneth Frank Pratt 《Journal of Physics and Chemistry of Solids》1977,38(6):573-579
The opportunity to test a new equation for the computation of the lattice energy and at the same time examine a disparity in the literature data for the enthalpy of formation of the azide ion, was the motivation for this study. The results confirm our earlier calculation and show the new equation to be reliable. Thermodynamic data produced in the study take values: ΔHθhyd(N3?) = ?315 KJ mol?1 or ΔHθhyd(N3?) = ?295 KJ mol?1UPOT(NaN3) = 732 kJ mol?1UPOT(KN3) = 659 kJ mol?1UPOT(RbN3) = 637 kJ mol?1UPOT(CsN3) = 612 kJ mol?1UPOT(TIN3) = 689 kJ mol?1. The lattice energies of azides whose enthalpies of formation are documented have been calculated as well as the enthalpy of formation of the azide radical. 相似文献
14.
Energy curves and transition moments of the excited valence states of Hg2 were obtained in a model calculation based on calculated Mg2 energy levels and the assumption that the asymptotic spin-orbit matrix elements for the Hg atom are applicable to the molecular states. The spin-orbit and orbital-rotational interaction of the excited states of Hg2 is analyzed in both a Hund's case (c) and (a) representation. The intermediate (a) → (c) transition moments are obtained as a function of the internuclear distance. The effect of the orbital-rotational interaction which introduces Hund's case (b) and (e) couplings is found to be small for transitions among excited states under the conditions normally encountered for populating excimer states.Using the energy level positions and transition moments, the observed spectra and predicted spectra are compared for both radiative transitions including the ground state and among the excited states. The lifetime of the excimer state is calculated to be 1.4 μsec with the 335 nm band assigned to the transition. The 485 nm bands cannot be assigned to any Hg2 transitions. Strong bound-continuum absorptions are predicted for the 485 nm bands. On the other hand, the 335 nm emission is predicted to be absorbed by bound-bound transitions only. 相似文献
15.
Parity-violating pion-proton scattering is strongly dominated by so-called penguin operators. These operators are due to the presence of the neutral current, and their strength is further enhanced by the QCD renormalization effects. Without such contributions the elastic asymmetry (Al) would be an order of magnitude smaller (up to 150 MeV of the pion laboratory kinetic energy). Possible contributions from the resonance poles (?-meson, () have been also included. Thus pion scattering on the polarized proton can test the commonly-used effective QCD renormalized weak hamiltonian. 相似文献
16.
A new repulsive term in the ionic interaction potential for computing the lattice energy, the rotational constant (α0) and the vibrational constant (w0x0) of alkali halide molecules has been proposed as , which apart from being generalised, dimensionally homogenous and physically sound yields better values for lattice energy, α0 and w0x0 than the previously reported potentials models. 相似文献
17.
Excitation functions of the capture reaction 12C(p, γ0)13N have been obtained at θγ = 0° and 90° and Ep = 150–2500 keV. The results can be explained if a direct radiative capture process, E1(s and d → p), to the ground state in 13N is included in the analysis in addition to the two well-known resonances in this beam energy range and 1699 . The direct capture component is enhanced through interference effects with the two resonance amplitudes. From the observed direct capture cross section, a spectroscopic factor of C2S(l = 1) = 0.49 ± 0.15 has been deduced for the ground state in 13N. Excitation functions for the reaction have been obtained at θγ = 0° and 90° and Ep = 610–2700 keV. Away from the 1699 keV resonance the capture γ-ray yield is dominated by the direct capture process E1 (p → s) to the unbound state. Above Ep = 1 MeV, the observed excitation functions are well reproduced by the direct capture theory to unbound states (bremsstrahlung theory). Below Ep = 1 MeV, i.e., Ep → 457 keV, the theory diverges in contrast to observation. This discrepancy is well known in bremsstrahlung theory as the “infrared problem”. From the observed direct capture cross sections at , a spectroscopic factor of C2S(l = 0) = 1.02 ± 0.15 has been found for the unbound state. A search for direct capture transitions to the and unbound states resulted in upper limits of C2S(l = 1) ≦ 0.5 and C2S(l = 2) ? 1.0, respectively. The results are compared with available stripping data as well as shell-model calculations. The astrophysical aspect of the 12C(p, γ0)13N reaction also is discussed. 相似文献
18.
E. Dafni J. Bendahan C. Broude G. Goldring M. Hass E. Naim M.H. Rafailovich C. Chasman O.C. Kistner S. Vajda 《Nuclear Physics A》1985,443(1):135-156
Time-differential perturbed-angular-distribution (TDPAD) experiments have been performed on polarized intermediate- and high-spin isomers . Excited Gd nuclei populated by reactions were polarized by the tilted-multifoil technique and implanted in a Gd single-crystal host. Observation of the subsequent electric quadrupole interaction with the known electric field gradient yielded negative values of the sign of the deformation for all isomers studied. The magnitude of the induced nuclear polarization PI was also determined from the TDPAD data and compared to model calculations in order to deduce the average atomic angular momentum and polarization of Gd ions at v/c ~ 0.018. 相似文献
19.
M. Djebara M. Asghar J.P. Bocquet R. Brissot M. Maurel H. Nifenecker CH. Ristori 《Nuclear Physics A》1984,425(1):120-140
A gas ΔE ? ER telescope has been used to measure charge yields and their correlations with kinetic energies for 229Th and 232U. Even-charge yields are enhanced compared with odd-charge yields for both fissioning systems; this enhancement increases for events with higher kinetic energy. The mean odd-even effect ; it is . The energy-integrated δp and δp for different energy windows, vary strongly as a function of charge (Z) due to the underlying shells. The δp averaged over Z increases fast with kinetic energy, contrary to the existing results for 233U and 235U, where δp flattens off at low energies. For both systems, the most probable kinetic energy ē shows a strong odd-even stagger; the mean odd-even effect on energy, the latter is about twice the value for . These results are discussed in terms of the existing models. 相似文献
20.
The energy spectrum in the inertial range takes the form , where ε is the mean rate of energy transfer and l0 is the length scale of the production range. The intermittency exponent μ is determined by introducing a new statistical hypothesis on the basis of the β-model recently proposed by Frisch, Sulem and Nelkin. The result is μ ≈ 0.341 which is in good agreement with the experiments, μexp=0.3–0.5. 相似文献