Electronic states of C2H6 +

The complete photoelectron spectrum of ethane has been measured in the valence region using Ne, He I, and He II resonance radiation. The resolution of these spectra is sufficient to partially resolve vibronic structure accompanying the transition to the ground ionic state. The similarity of this structure with that obtained from model calculations using the Jahn-Teller theorem strongly suggests that the active vibration in this transition is a doubly degenerate CH₃ deformation mode and that the ground ionic state is a Jahn-Teller split ² E _g state. These experiments suggest a ² A _1g term for the first excited ionic state. The transition to the ² A _2u state of the ion contains evidence for two active vibrations v ₁ (C–H stretch) and v ₃ (C-C stretch).     

Electron-vibration effects in Cs2SiF6 : Mn4+

We report a study of the ⁴ A _2g →² T _1g absorption band of Mn⁴⁺ in Cs₂SiF₆. The band shows several lines or groups of lines associated with transitions from the ⁴ A _2g ground state to the spin-orbit components (² T _1g )Γ₈ and (² T _1g )Γ₆ coupled to the three odd-parity vibrations v ₆(t _2u ), v ₄(t _1u ) and v ₃(t _1u ). The absorptions associated with the (² T _1g )Γ₈ electronic state have structure whereas those associated with the (² T _1g )Γ₆ do not. It is shown that the structure is a consequence of splitting of the Γ₈ × v vibronic multiplets by electron-vibration interaction. The intensity of the ⁴ A _2g →(² T _1g )Γ _i + v_j vibronic transitions are expressed in terms of a small number of parameters; two parameters for v(t _1u ) modes and three for v(t _2u ) modes. Plausible but not good fits to the low temperature Zeeman data and vibronic splitting patterns are obtained. The excitation spectrum of the Cs₂SiF₆ : Mn⁴⁺ in the region of the ⁴ A _2g →² E_g and ⁴ A _2g →² T _1g is recorded using a c.w. dye laser. This reveals numerous weaker lines involving combinational modes and even-parity modes v₅ (t _2g ), v ₂(e_g ) and v ₁(a _1g ). Several interesting electron-vibrational effects are observed. These are illustrated and discussed qualitatively.     

Conical quantum dot: Electronic states and dipole moment

The electronic states in a conical quantum dot in the framework of the adiabatic approximation as well as the combined approach with the perturbation theory have been considered. The obtained results have been compared with the results of numerical methods–the finite element and the Arnoldi methods. The interpolation formula for the energy correction and its dependence on the geometric parameters of the conical quantum dot have been obtained. The comparing of the wave functions obtained by different methods and the range of applicability of different methods have been defined. The dependence of the z-component of the dipole moment on the geometric parameters of the structure has been considered.     

Electronic states in polypyrrole

Electron energy loss spectra of valence excitations in polypyrrole doped with boron tetrafluoride, undoped, and subsequently redoped with arsenic pentafluoride were measured. Energy loss peaks associated with intraband and interband excitations which show characteristically different momentum dependence were observed. Intraband peaks exhibit weak negative dispersion while interband excitations show strong positive dispersion. This suggests that interband excitations occur between wide energy bands (～5 eV) in long polymetric molecules while intraband excitations may be due to intrinsic or extrinsic intermolecular charge transfer transitions in a narrow band (～0.5 eV).     

Electronic states and spectroscopic properties of GeSi

Electronic structure and spectroscopy of the GeSi molecule have been investigated by performing ab initio based multireference configuration interaction calculations. Potential energy curves of 29 Λ-S states of singlet, triplet, and quintet spin multiplicities have been constructed. Spectroscopic constants of 24 bound states within 36 000 cm⁻¹ are reported and compared with the available data. The calculated dissociation energy of GeSi in the ground state is 2.80 eV. Effects of the spin-orbit coupling on the spectroscopic properties of the molecule have been found to be small. However, the computed zero-field-splitting of the ground state compares well with the earlier prediction. Transitions such as 2³Σ⁻-X³Σ⁻, 3³Σ⁻-X³Σ⁻, 4³Π-A³Π, 5³Π-A³Π etc. are relatively strong. Radiative lifetimes for several dipole allowed and spin-forbidden transitions are calculated. The estimated lifetimes of the 2³Σ⁻, 3³Σ⁻, and 5³Π states are about 109, 33, and 62 ns, respectively. Dipole moments of most of the low-lying states of GeSi are also reported.     

Electronic states in magnetic nanostructures

The electronic states responsible for oscillatory magnetic coupling, giant magnetoresistance (GMR), and spin-polarized tunneling are explored. They occupy well-defined locations in (E, k) space. Their energy E has to be within a few kT of the Fermi level, a range that is now becoming accessible to high-resolution photoemission. Particular attention is paid to k-regions near the Fermi level crossings of the s, p-band, where a sizable group velocity is combined with a d-like magnetic splitting and spin-polarization. These electronic states can be tailored by quantization in structures with single-digit nanometer dimensions, such as two-dimensional quantum wells and one-dimensional arrays of stripes and dots. Such arrays can be produced by self-assembly on top of stepped silicon surfaces.     

有限晶体中的电子态

传统的固体物理中的电子态的理论实质上是无限晶体中的电子态的理论。但是任何真实晶体的尺寸都是有限的。文章简单介绍了作者最近提出的有限晶体中的电子态的理论的一些背景材料和主要的新结果。其中一些结果和固体物理界的传统看法很不一样。     

Electronic states in liquid metals

An approximation scheme has been developed for calculating the density of states and autocorrelation of independent electrons in a dense array of weak stationary scatterers. This method, which avoids the customary perturbation expansions in powers of the scattering potential, requires a knowledge only of the autocorrelation of the potential. Results are presented of calculations for liquid Na at various temperatures. Comparison is made with the experimentally observed resistivity and angular correlation in positron annihilation experiments.     

Electronic states and molecular orientation of ITIC film

ITIC is the milestone of non-fullerene small molecule acceptors used in organic solar cells. We study the electronic states and molecular orientation of ITIC film using photoelectron spectroscopy and x-ray absorption spectroscopy. The negative integer charge transfer energy level is determined to be 4.00 ± 0.05 eV below the vacuum level, and the ionization potential is 5.75 ± 0.10 eV. The molecules predominantly have the face-on orientation on inert substrates as long as the surfaces of the substrates are not too rough. These results provide the physical understanding of the high performance of ITIC-based solar cells, which also afford implications to design more advanced photovoltaic small molecules.     

Electronic states and shapes of silicon quantum dots

A curviform surface breaks the symmetrical shape of silicon quantum dots on which some bonds can produce localized electronic states in the bandgap. The calculation results show that the bonding energy and electronic states of silicon quantum dots are different on various curved surfaces, for example, a Si-O-Si bridge bond on curved surface provides localized levels in bandgap and its bonding energy is shallower than that on the facet. The red-shifting ofthe photoluminescence spectrum on smaller silicon quantum dots can be explained by the curved surface effect. Experiments demonstrate that silicon quantum dots are activated for emission due to the localized levels provided by the curved surface effect.     

Electronic structure and perturbations: Interpretation in the SiO valence states

Using SCF-CI wavefunctions, we have calculated energies and spectroscopic constants of low-lying states of SiO. Special attention has been paid to the ³Π states and has led to the prediction of a new state lying close to the observed c³Π_i state. Ab initio calculations of parameters characteristic of the perturbations occurring between the valence states of SiO have been performed and compared to experimental deperturbation analysis of Field, Lagerqvist, and Renhorn.