Cross-sections for rotational excitations of C3H4 isomers by electron impact

We report elastic (rotationally summed) and rotationally resolved cross-sections for scattering of low-energy electrons by the C₃H₄ isomers allene, propyne, and cyclopropene, which belong to the D_2d, C_3v, and C_2v groups, respectively. We employed the Schwinger multichannel method with pseudopotentials at the static-exchange approximation, combined with the adiabatic-nuclei-rotation (ANR) approximation to calculate the rotational excitation cross-sections for energies ranging from 5 to 30 eV. Our rotational resolved cross-sections show the isomer effect more strongly related to scattering potentials of different molecular geometries and to transition selection rules than to differences in mass distribution which account for the energy spacing in the rotational spectra of the molecules.     

Computer Resolution and Franck-Condon Analysis of the Electronic Absorption Spectrum of KMnO4 in Water

Abstract

The electronic absorptíon spectrum of KMnO₄ in water solution was analyzed. The spectral contour was resolved into component bands and then Franck-Condon approach was applied. In the investigated range of 13000–48000 cm^?1 a presence of three structureless and of two vibronic strong bands was stated. The change in the Mn-O equilibrium bond length was found to be 10.5pm for 2e·1t₁ transition (vibronic band about 18000cm^?1) and to be 16pm for the 2e·3t₂ transition (vibronic band about. 30000cm_?1). The appropriate wavenumber of the vibrational mode in these excited electronic states was found to be 735cm^?1 and about 780cm^?1, respectively. The ground electronic state wavenumber of the totally symmetric vibrational mode was fitted to be equal to 828cm^?1. Details of the proposed method of computer elaboration of electronic spectra with vibrational structure were discussed.

Electronic absorption spectra of some inorganic comppunds consist of a number of strongly overlapped bands due to their vibronic structure.^1–5 A detailed analysis of spectral contours of such compounds provides some useful information about their structure in both ground excited electronic states.

The electronic spectrum of permanganate ion is the typical example of vibronic spectra.¹ The main part of the past works based on the analysis of permanganate ion spectra in low temperatures and different polarizations. In such conditions the vibronic structure is rather good resolved and can be effectively studies.^1,3,6 Spectra of solutions as a rule are relatively poor resolved so their analysis has to be more sophisticated.

The main purpose of this work is a presentation of a new computer method for an effective study of vibronic spectra of solutions. This method has been applied to the electronic absorption spectrum of KMnO₄ in water. The method allowed us to fit the geometric parameters of spectral contour, to establish the origins and parameters of two progressions in the UV/VIS range as well as to calculate the changes in the Mn-0 equilibrium bond lengths and vibrational energy resulting from the electronic excitations of the soluted permanganate ion.     

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).     

Penning阱中H+n团簇离子运动的分析

根据在实验中所采用的Penning离子阱的结构及电磁场分布特点,列出阱内离子运动方程并进行求解,并对Pen-ning阱内团簇离子的二种运动进行详细分析,最后对所作的研究进行了总结.     

Isomerization of C3H3NO isomers: ab initio study

The structures and isomerization process of C₃H₃NO species have been explored at the MP2/6–311++G(d,p) level of theory of the ab initio method. Eleven minima and four interconversion transition states have been identified. The zero-point vibrational energy corrections were made to predict reliable energies. We predict a five-membered ring-like structure to be the lowest energy isomer, which is 177.73?kcal?mol^?1 more stable than the least stable isomer X found on the potential energy surface. The transition states and minima isomers were verified by frequency calculation. Intrinsic reaction coordinate (IRC) calculations have been performed to confirm that each transition state is linked by the desired reactants and products. The isomer stabilities have been studied using the relative energies, chemical hardness and chemical potential. The MHP principle could not predict the order of stability for C₃H₃NO isomers as arrived at with the relative energies. The role of intramolecular hydrogen bonds on the equilibrium structure has been discussed. The energy barrier and reaction enthalpy have been calculated during isomerization.     

GdVO4:Eu3+的热释光研究

GdVO4:Eu^3 有着十分优良的发光特性,它发光强度高,特别是具有很好的温度特性,在室温以上发光强度随温度的升高而增强,很利于在高温下使用此材料。本文对它的热释光进行了研究,其热释光峰值分别位于193,235和304K,根据计算可知它们的陷阱深度分别为0.39,0.47和0.61eV,陷阱的主要来源可能是F^ ,F和钒空位;Eu^3 掺入导致的晶格畸变,其中最主要的来源可能是空位导致的。     

Classical radiation spectra of long-lived H+ 3-complexes

Spectral analysis was performed of classical trajectories simulating collisions of H⁺ with H₂ which form long-lived complexes. The dipole moment μ(t) and several geometrical variables are analysed, and their spectra shown and interpreted in terms of known dynamical features of the motion. Correspondence with Einstein's A- and B-coefficients is used to derive estimates for the rates of the spontaneous and induced (laser-assisted) radiative association reaction H⁺ + H₂ → H⁺ ₃ + hv.     

Studies on the full vibrational energy spectra for some electronic states of diatomic molecular ions XY+

The first accurate studies on the vibrational spectroscopic constants and the corresponding full vibrational energy spectra of some electronic states of diatomic molecular ions XY⁺ were performed using algebraic method(AM). The AM is applied on the X¹Σ⁺ state of BeH⁺, the X²Σ⁺ state of CO⁺, the X²Π_g state of F ₂ ⁺ , the A²Π_u state of O ₂ ⁺ and the X²Σ _g ⁺ state of Li ₂ ⁺ . The results show that AM can generate accurate vibrational spectroscopic constants as well as accurate full vibrational energy spectra by using some accurate experimental vibrational energies, and that the AM vibrational energies are better than other theoretical data. __________ Translated from Chinese Journal of Atomic and Molecular Physics, 2005, 22 (4) (in Chinese)     

Thermal stability of C4 + 4n H8 polycubanes

The temperature dependences of the lifetime of polycubanes C_{4 + 4n} H₈ with n = 2–5 up to their decomposition have been directly calculated using the molecular dynamics method. It has been shown that the activation energy of decomposition of these metastable clusters, in which the C-C bonds form an angle of 90° that is not characteristic of carbon systems, rapidly decreases with an increase in n due to the lowering of the energy barrier that prevents the decomposition of the clusters. This has cast some doubt on the recently made suggestion that there exist nanotubes (n ≫ 1) with a square cross section. Nonetheless, the stability of bicubane (n = 2) and tricubane (n = 3) has proved to be sufficient for their existence at the liquid-nitrogen temperature.     

C+2离子轰击聚乙烯合成C26晶体

C2^＋离子轰击聚乙烯合成了由C26分子六角形密堆积组成的一种新碳晶体对高分辨透射电子显微镜、电子衍射和飞行时间质谱的研究证实,构成晶体的C26分子具有笼状富勒烯结构。     

Features of the variation in reflection spectra of the F4MB/Al coating under bombardment by H+, H 2 + and H 3 + ions

Variations of reflection spectra for the F4MB/Al coating, based on fluoroplastic film, occurring under bombardment by H⁺, H ₂ ⁺ , and H ₃ ⁺ , ions with energy 15 keV are investigated. It is established that the variations in the reflection spectra and integrated absorption coefficient are not proportional to the mass of the hydrogen ion and obey the different regularities depending on the energy of the absorption band.     

Electronic spectra of uranium tetrachloride clusters with electron-donor ligands

Electronic absorption spectra of nanoclusters of uranium tetrachloride are obtained experimentally and analyzed over a wide spectral range, from the visible to the IR. The structure of the long wavelength electronic absorption spectra is discussed in terms of the structure and electron-donor number of the attached ligand. Molecules of dimethyl sulfoxide (DMSO), hexamethyl phosphotriamide (HMPT), and water were used as ligands. The effect of the symmetry of the surroundings of the U⁴⁺ ion on the structure of the electronic spectrum is examined. Translated from Zhurnal Prikladnoi Spektroskopii, Vol. 76, No. 2, pp. 182–187, March–April 2009.     

Neutron diffraction study of ammonium tartrate (NH4)2C4H4O6

A neutron diffraction study of ammonium tartrate has been carried out. Using the diffractometer in symmetrical setting, intensities of 750 reflections have been measured. The positions of all the hydrogen atoms have been determined. A good agreement is noticed between the present neutron and the earlier x-ray heavy atom parameters. The tartrate ion consists of two nearly identical planar halves, with an interplanar angle of 62°. Tre structure is stabilized by a net-work of hydrogen bonds. Details of hydrogen bonding and the ammonium ions environment are discussed.