Electronic Structures and Spectra of the Bases and Base Pairs of Nucleic Acids

The present paper covers electronic structures and spectra of the bases and the base pairs of nucleic acids calculated by using the INDO/S method. For free bases we give the energy levels of ground states and transition energies of low-lying excited states and discuss the band characters. The results indicate that the calculated spectra are in good agreement with experimental values. On the other hand, our calculations for A-T and G-C pairs are very beneficial to understanding hydrogen bond properties of these pairs.

QUANTUM CHEMICAL CALCULATIONS ON THE ELECTRONIC STRUCTURE AND SPECTRA OF[Mo_3O_4-nSn]^(4+)(n=O-4)CLUSTER CATIONS

The electronic structure and spectra of [Mo3O4-nSn]^(4+)(n=0-4) cations were calculated by means of INDO/CI quantum chemistry method to account for the experimental data of their spectra in water solutions.

Size Effect on the Raman Spectra and Electronic Structure of the Glycine-alanine Oligopeptide Chains

A theoretical study on oligopeptide chains of glycine-alanine by density functional theory（DFT） is given in this paper. Raman spectra of the oligopeptide chains are examined. The geometric structures, frontier orbital, energy gap, atomic charge distribution, density of states and chemical activity of the side chain are studied at the B3LYP/6-31G（d） level. Results show that, with the number of residues increasing, vibrations of typical functional groups present Raman frequency shift, and the energy gap is gradually reduced. The HOMO and LUMO focus on the amino and carboxyl at the ends of oligopeptides. It is helpful for oligopeptides to self-assemble into chains. In addition, different residues（glycine or alanine） at the ends of chains result in the even-odd effect of orbital energy in the growth process. The size effects of physical and chemical properties only exist when the oligopeptides are shorter, and the phenomenon disappeared as the chain continues to grow.

X-ray absorption near the edge structure and x-ray photoelectron spectroscopy studies on pyrite prepared by thermally sulfurizing iron films

This paper reports how pyrite films were prepared by thermal sulfurization of magnetron sputtered iron films and characterized by X-ray absorption near edge structure spectra and X-ray photoelectron spectroscopy on a 4B9B beam line at the Beijing Synchrotron Radiation Facility. The band gap of the pyrite agrees well with the optical band gap obtained by a spectrophotometer. The octahedral symmetry of pyrite leads to the splitting of the d orbit into t2g and eg levels. The high spin and low spin states were analysed through the difference of electron exchange interaction and the orbital crystal field. Only when the crystal field splitting is higher than 1.5 eV, the two weak peaks above the white lines can appear, and this was approved by experiments in the present work.

Synthesis, Crystal Structure and Characterization of the Host-guest Type UOF

A new uranium（Ⅵ）-polycarboxylate framework with honeycomb（6,3） nets {[Zn（phen）_2（H_2O）_2][（UO_2）_2（BDC）_3]·2H_2O}n（1, BDC = benzene-1,4-dicarboxylate） was hydrotherrmally synthesized by the reactions of Zn（NO_3）_2·6H_2O with phenanthroine, UO_2（NO_3）_2·6H_2O and benzene-1,4-dicarboxylate. The complex was structurally characterized by FT-IR spectroscopy, powder XRD and X-ray single-crystal diffraction. Crystal data for 1： monoclinic, space group Cc with M_r = 1522.19, a = 14.9385（10）, b = 20.4922（13）, c = 15.9728（10） ？, β = 100.1240（10）°, V = 4813.5（5） ？~3, Z = 4, D_c = 2.100 g？cm^（–3）, μ = 7.293 mm^（–1）, F（000） = 2872, the final R = 0.0224 and w R= 0.0677 for 6522 observed reflections with I 〉 2σ（I）. Hydrogen bonds and π-π stacking interactions contribute to the structural extension and stabilization. Experimental band gap of about 3.57 e V indicates its broad gap semiconductor nature. UV-Vis spectra and solid-state luminescence were discussed in detail. The compound exhibits photocatalytic activities for the degradation of rhodamine B.

STUDY ON THE STRUCTURE AND SPECTRA OF BINUCLEAR BRIDGED COMPLEX μ-4,4-bipy [VO(acac)_2]_2

The synthesis and 1H NMR, ESR, IR, UV spectra of binuclear bridged complex μ-4,4-bipy[VO-（acac）2]2 are reported in this paper. The structure of the complex is discussed using measured spectral parameters.It is deemed that 4,4-bipy as a bridge passing through its two N atoms combined respectively with two V atoms at its sixth position, forming a binuclear bridged complex.The spectra are explained satisfactorily and coefficients of molecular orbitals,β1,β2 and 8m,are calculated from the results of ESR and UV etc.

Structural deformation of nitro group of nitromethane molecule in liquid phase in an intense femtosecond laser field

The structural deformation of NO2 group induced by an intense femtosecond laser field of liquid nitromethane（NM）molecule is detected by time-and frequency-resolved coherent anti-Stokes Raman spectroscopy（CARS） technique with the intense pump laser. Here, we present the mechanism of molecular alignment and deformation. The CARS spectra and its FFT spectra of liquid NM show that the NO2 torsional mode couples with the CN symmetric stretching mode and that the NO2 group undergoes ultrafast structural deformation with a relaxation time of 195 fs. The frequency of the NO2 torsional mode in liquid NM（50.8±0.3 cm^-1） at room temperature is found. Our results prove the structural deformation of two groups in liquid NM molecule occur simultaneously in the intense laser field.

A Special MJO Event with a Double Kelvin Wave Structure

The second Madden–Julian Oscillation（MJO）event during the field campaign of the Dynamics of the MJO/Cooperative Indian Ocean Experiment on Intraseasonal Variability in the Year 2011（DYNAMO/CINDY2011）exhibi ted an unusual double rainband structure.Using a wavenumber-frequency spectral filtering method,we unveil that this double rainband structure arises primarily from the Kelvin wave component.The zonal phase speed of the double rainbands is about 7.9 degree per day in the equatorial Indian Ocean,being in the range of convectively coupled Kelvin wave phase speeds.The convection and circulation anomalies associated with the Kelvin wave component are characterized by two anomalous convective cells,with low-level westerly（easterly）and high（low）pressure anomalies to the west（east）of the convective centers,and opposite wind and pressure anomalies in the upper troposphere.Such a zonal wind–pressure phase relationship is consistent with the equatorial free-wave dynamics.While the freeatmospheric circulation was dominated by the first baroclinic mode vertical structure,moisture and vertical motion in the boundary layer led the convection.The convection and circulation structures derived based on the conventional MJO filter show a different characteristic.For example,the phase speed is slower（about 5.9 degree per day）,and there were no double convective branches.This suggests that MJO generally involves multi-scales and it is incomplete to extract its signals by using the conventional filtering technique.

Investigation of the tetraquark states QqQq in the improved chromomagnetic interaction model

In the framework of the improved chromomagnetic interaction model,we complete a systematic study of the S-wave tetraquark states QqQq(Q=c,b,and q=u,d,s)with different quantum numbers:J^(PC)=0^(+(+)),1^(+(±)),and 2^(+(+)).The mass spectra of tetraquark states are predicted,and the possible decay channels are analyzed by considering both the angular momentum and C-parity conservation.The recently observed hidden-charm tetraquark states with strangeness,such as Z_(cs)(3985)^(-),X(3960),and Z_(cs)(4220)^(+),can be well explained in our model.Additionally,according to the wave function of each tetraquark state,we find that the low-lying states of each QqQq configuration have a large overlap to the QQ and qq meson basis,instead of the Qq and qQ meson basis.This indicates that one can search these tetraquark states in future experiments via the channel of QQ and qq mesons.