The FT-IR solid phase (4000-450 $cm^{-1}$) and FT-Raman spectra (3500-100 $cm^{-1}$) of 3,5-Dimethylbenzophenone (3,5-DMBP) was recorded at room temperature. Density functional theory calculations with B3LYP/ 6-31+$G(d, p)$ basis sets was used to determine ground state molecular geometries (bond lengths and bond angles), harmonic vibrational frequencies, infrared intensities, Raman activities and bonding features of this compound. The assignments of the vibrational spectra have been carried out with the help of normal co-ordinate analysis (NCA) following the Scaled Quantum Mechanical Force Field methodology (SQMFF). The first order hyperpolarizability $(β_0)$ of this novel molecular system and related properties $(β, α_0$ and $\Delta α$) of DMBP are calculated using HF/6-31+$G(d,p)$ method on the finite-field approach. Stability of the molecule have been analyzed using NBO analysis. The calculated first hyperpolarizability shows that the molecule is an attractive molecule for future applications in non-linear optics. The calculated HOMO and LUMO energies show that charge transfer occurs within the molecule. Mulliken population analysis on atomic charges is also calculated. On the basis of vibrational analyses, the thermodynamic properties of the title compounds at different temperatures have been calculated. Finally the calculations results were applied to simulate infrared and Raman spectra of the title compound which show good agreement with observed spectra.

A semi-relativistic total energy of the hydrogen-like ions is presented. The established expression taking only into account the dependence of the mass electron on the speed could be considered as a first correction of the Bohr's semi-classical formula. Comparison with relativistic total energy expression obtained from the Dirac's relativistic wave equation is made. In addition, the present relativistic theory of the hydrogen-like ions is extended to the helium isoelectronic series. It is shown that, for the ground state of two electron systems, the relativistic screening constant $\sigma^{\text{rel}}$ decreases when increasing the nuclear charge up to $Z = 5.$ Beyond, $\sigma^{\text{rel}}$ increases when increasing $Z$ and, the plot $\sigma^{\text{rel}} = f (Z)$ is like a valley of stability where the bottom is occupied by the $B^{3+}$-helium-like ion. As a result, only $He,$ $Li^+,$ $Be^{2+}$ and $B^{3+}$ exist in the natural matter in low temperature. All the other helium-like positive-ions, such as $C^{4+},$ $N^{5+},$ $O^{6+},$ $F^{7+},$ $Ne^{8+},$ $\cdots,$ can only exist in hot laboratory and astrophysical plasmas.

The structure, cell volume and lattice constants of $β$-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine ($β$-HMX) crystal are studied by using the classical molecular dynamics method. The variations of cell volume and lattice constants are presented and discussed under different pressures and temperatures. The main purpose of the present work is to understand effect of different force fields, the CVFF and PCFF force fields were used instead of usual COMPASS. It is found that the cell volume is less satisfactory, and there was an abrupt change at 370 K and 440 K for the lattice constants and cell volume with CVFF force field. However, for PCFF force field, an abrupt change occurred at 360 K and 430 K, respectively. It means that $β$-HMX may have phase transitions at these temperatures in accordance with experimental observation. It is suggested that selection of suitable force field play an important role in achieving desired accuracy of simulation results.

The differential and integral cross sections for the excited states $1s2p$ $^3P,$ $1s3s$ $^3S,$ $1s3p$ $^3P$ and $1s3d$ $^3D$ of helium from the metastable state $1s2s$ $^3S$ are calculated using the relativistic distorted wave method. A systematical comparison is made with the available experimental and theoretical results. Better agreement is found when the present results are compared with previous calculations and experiments for the integral cross sections. For differential cross sections, our results are in general agreement with the experimental data compared with the previous theoretical values.

The non-relativistic energies and wavefunctions of $1s^2np$ and $1s^2nd$ states for $Zn^{27+}$ ion are obtained by using the full-core plus correlation method. The expectation values of the spin-orbit and spin-other-orbit interaction operators in these states are calculated. By introducing the effective nuclear charge, the higher-order relativistic contribution and QED correction to the fine structure splittings are estimated.

This paper proposes two schemes for teleporting a product state of an arbitrary single-particle state from a sender to a receiver via a four-particle entangled cluster state. The two different quantum channels are used, while the successful probabilities of these two schemes are different. In the first proposal, the successful probability is 1.0 and in the second proposal, the successful probability is $4q^2$ if the receiver performs an appropriate unitary operation.

A simple scheme is presented for generating six-photon entangled state with resonant interaction between a cascade type four-level atom and two three-mode cavities. In the proposed protocol, the quantum information is encoded on Fock states of the cavity fields. We solve Schrödinger equation and obtain quantum states of interaction system. The detection of the atom can collapse the cavity to the desired six-photon entangled state.

The ground structure, elastic and electronic properties of several phases of NbN are determined based on ab initio total-energy calculations within the framework of density functional theory. Among the five crystallographic structures that have been investigated, the hexagonal phases have been found to be more stable than the cubic ones. The calculated equilibrium structural parameters are in good agreement with the available experimental results. The elastic constants of five structures in NbN are calculated, which are in consistent with the obtained theoretical and experimental data. The corresponding Debye temperature and elastic anisotropies are also obtained. The Debye temperature of NbN in various structures consistent with available experimental and theoretical data, in which the Debye temperature of $\delta$-NbN is highest. The anisotropies of ZB-NbN, NaCl-NbN, CsCl-NbN gradually increases. For hexagonal structure, the anisotropies of $\varepsilon$-NbN are stronger than that of $\delta$-NbN. The electronic structures of NbN under pressure are investigated. It is found that NbN have metallization and the hybridizations of atoms in NbN under pressure become stronger.

We have performed a detailed study on the synthesis, the characterization of structural phases and superconductivity of the binary $FeSe_x$ system from the $Fe$-rich phase into the $Se$-rich phase with $0.80 ≤ x ≤1.20.$ The results indicate that by long-time low-temperature annealing, single phase sample could be obtained near the composition of $FeSe_{0.95}$ with the tetragonal PbO-type structure, while impurities of $Fe$ or $Fe_7Se_8$ would appear if Fe enriched or $Se$ enriched in the starting composition respectively. Bulk superconductivity was found to exist in highly $Se$ deficient phase, but not the single phase, and superconductivity is very sensitive to the $Se$ vacancy content. The anomalous downturn of resistivity around 100 K was eliminated in Se-rich phase, along with the suppression of the main superconducting phase.