A quantum-chemical study of spectral and luminescent properties of some molecules belonging to the 8-azasteroid class

The spectral and luminescent properties of two molecules belonging to the 8-azasteroid class were considered using the method of partial neglect of differential overlap (PNDO). The geometries of the absorbing and fluorescing conformers were selected and the absorption spectra of the studied molecular structures were interpreted. The cause of the low quantum yield of fluorescence from the base molecule and the mechanism of the effect of substitution by the methoxy groups on this yield are established. Calculations of molecular electrostatic potential were performed using the wave functions obtained by the PNDO method; the results show that the proton-acceptor properties of the unsubstituted molecule are controlled by the oxygen atoms of CO groups in the case of both conformers; in the equilibrium geometry of the fluorescing conformer, a nitrogen atom is added to oxygen atoms, although the acceptor properties of this atom are less pronounced than those of oxygen atoms.     

Gain coefficient of a high harmonic emitted during the above-threshold ionization of atoms

The problem of the amplification of high harmonics generated during the above-threshold ionization of atoms in a high-power laser wave field is examined for the first time. An estimate of the gain coefficient as a function of the parameters of the atom beam and the pump wave is given. Zh. éksp. Teor. Fiz. 115, 1630–1641 (May 1999)     

基于杂质带的光子晶体矩形波形滤波器的实现

利用转移矩阵方法对基于杂质带的光子晶体矩形波形滤波器的实现进行了研究.除了可选择不同折射率的材料外,该滤波器还可通过调整光子晶体本身的结构参量来实现.对较平杂质带的形成机制做了具体的理论分析和解释,通过数值计算光子晶体原子耦合成光子晶体分子的过程,发现光子晶体原子的线宽与光子晶体分子线宽之间的相对大小是决定能否形成较平杂质带的重要参量.     

Scaled Schrödinger equation and the exact wave function

We propose the scaled Schr?dinger equation and the related principles, and construct a general method of calculating the exact wave functions of atoms and molecules in analytical forms. The nuclear and electron singularity problems no longer occur. Test applications to hydrogen atom, helium atom, and hydrogen molecule are satisfactory, implying a high potentiality of the proposed method.     

Thermal Casimir versus Casimir-Polder forces: equilibrium and nonequilibrium forces

We critically discuss whether and under what conditions Lifshitz theory may be used to describe thermal Casimir-Polder forces on atoms or molecules. An exact treatment of the atom-field coupling reveals that for a ground-state atom (molecule), terms associated with virtual-photon absorption lead to a deviation from the traditional Lifshitz result; they are identified as a signature of nonequilibrium dynamics. Even the equilibrium force on a thermalized atom (molecule) may be overestimated when using the ground-state polarizability instead of its thermal counterpart.     

Encapsulation of methane molecules into carbon nanotubes

Methane gas (CH₄) is a chemical compound comprising a carbon atom surrounded by four hydrogen atoms, and carbon nanotubes have been proposed as possible molecular containers for the storage of such gases. In this paper, we investigate the interaction energy between a CH₄ molecule and a carbon nanotube using two different models for the CH₄ molecule, the first discrete and the second continuous. In the first model, we consider the total interaction as the sum of the individual interactions between each atom of the molecule and the nanotube. We first determine the interaction energy by assuming that the carbon atom and one of the hydrogen atoms lie on the axis of the tube with the other three hydrogen atoms offset from the axis. Symmetry is assumed with regard to the arrangement of the three hydrogen atoms surrounding the carbon atom on the axis. We then rotate the atomic position into 100 discrete orientations and determine the average interaction energy from all orientations. In the second model, we approximate the CH₄ molecule by assuming that the four hydrogen atoms are smeared over a spherical surface of a certain radius with the carbon atom located at the center of the sphere. The total interaction energy between the CH₄ molecule and the carbon nanotube for this model is calculated as the sum of the individual interaction energies between both the carbon atom and the spherical surface and the carbon nanotube. These models are analyzed to determine the dimensions of the particular nanotubes which will readily suck-up CH₄ molecules. Our results determine the minimum and maximum interaction energies required for CH₄ encapsulation in different tube sizes, and establish the second model of the CH₄ molecule as a simple and elegant model which might be exploited for other problems.     

Theoretical study of the ionization of orbital-polarized p-excited alkali atoms by electron impact. 3D representation of the results

The Born-Coulomb approximation was used to study the electron impact ionization of p-excited Li and Na atoms with a given projection m of the orbital angular momentum on a specified axis. The wave function of the initial state of the atom electron was calculated using the effective charge approximation. The transformation of the initial wave function upon rotation of the coordinate system was considered. An analytical expression for the ionization amplitude was derived. Numerical results for the angular distributions of double differential cross sections of ionization were represented in the form of three-dimensional images.     

First-principle study on electronic structure and magnetic properties of organic transition metal compound: Trans-tetrachloro-bis-(pyridine)-rhenium

The electronic structure and magnetic properties of the trans-tetrachloro-bis-(pyridine)-rhenium compound with the Re atom as the metallic magnetic center, were studied using the full potential linearized augmented plane wave method (FP-LAPW) within the density functional theory. The calculated total energies revealed that the compound has a stable antiferromagnetic (AFM) ground state, which is in agreement with the experiment. The band structure of the compound has a semiconductor character. The calculated magnetic moment per molecule is 3.00 μ_B, the magnetic moments are mainly from the Re atoms with a 5d³ electronic configuration. The AFM interaction between ferromagnetically coupled Re atom layers passes through the p orbitals of the Cl ligands near Re atoms.     

中性钠原子在激光驻波场中的运动特性研究

基于半经典理论,分析了中性钠原子在激光驻波场中的受力特征,以此为基础分别对不同纵向运动速度和横向运动速度条件下中性钠原子的运动轨迹进行了仿真运算,得到了不同速度条件下中性钠原子的运动轨迹特征,基于累计算法进一步对不同速度条件下中性钠原子的沉积特性进行了仿真,当钠原子的纵向运动速度符合最可及速度(740 m/s)时,纳米沉积条纹的半高宽为2.78 nm,条纹对比度为38.5 ∶1,当纵向运动速度偏离最可及速度(350 m/s)时,纳米沉积条纹的半高宽为29.1 nm,其对比度下降为15 ∶1.而当中性钠原子 关键词： 原子光刻 激光驻波场 条纹半高宽 条纹对比度     

Atom Microscopy via Dual Resonant Superposition

An M-type Rb~(87) atomic system is proposed for one-dimensional atom microscopy under the condition of Electromagnetically Induced Transparency.Super-localization of the atom in the absorption spectrum while its delocalization in the dispersion spectrum is observed due to the dual superposition effect of the resonant Reids.The observed minimum uncertainty peaks will find important applications in Laser cooling,creating focused atom beams,atom nanolithography,and in measurement of the center-of-mass wave function of moving atoms.     

Atom Microscopy via Dual Resonant Superposition

An M-type Rb⁸⁷ atomic system is proposed for one-dimensional atom microscopy under the condition of Electromagnetically Induced Transparency. Super-localization of the atom in the absorption spectrum while its delocalization in the dispersion spectrum is observed due to the dual superposition effect of the resonant fields. The observed minimum uncertainty peaks will find important applications in Laser cooling, creating focused atom beams, atom nanolithography, and in measurement of the center-of-mass wave function of moving atoms.     

Diffraction of the wave packet of a three-level Λ atom in the field of a multifrequency standing light wave

The diffraction of the wave packet of a three-level atom in a multifrequency optical radiation field is studied. A new type of coherent beam splitter for atoms that employs the scattering of a wave packet in the field of four standing light waves with different spatial shifts is proposed on this basis. It is shown that this interaction scheme makes it possible to obtain large splittings (>100ℏk) of the wave packet of a three-level Λ atom in momentum space into only two coherent components. In addition, the atoms in these coherent components are in long-lived atomic states, which substantially simplifies the experimental implementation of such a splitter. Pis’ma Zh. éksp. Teor. Fiz. 66, No. 6, 386–391 (25 September 1997)     

光诱导雄黄矿物同质异象变化的显微成像拉曼散射研究

利用拉曼光谱研究了激光照射诱导雄黄的同质异象变化,这些结果证实了下面的反应：由于As—As键相对较弱,首先As—As键被破坏,有1个S原子加入到As—As键中,形成As—S—As键。此时由As₄S₄(Realgar类型)变化为As₄S₅相,而As₄S₅处于不稳定状态,As₄S₅相变化为 Pararealgar时有1个S原子从As—S—As键中释放出来。释放出来的S原子又加入到另外1个As₄S₄(Realgar)中,引起As₄S₄(Realgar)相变化为As₄S₅,As₄S₅进而分裂为1个S原子和As₄S₄(Pararealgar类型)。照射促进雄黄经由 As₄S₅ 分子被转换成副雄黄。     

A New Relation Connecting Vibrationai Constant and Electronegativity in the Case of Diatomic Molecules

The electronegativity was defined by Pauling¹ as a measure of the power of an atom in the molecule to attract electrons to itself. This concept of electronegativity has undergone radical changes. Recent calculations of electronegativity show^2,3 that it is a complex quantity including an important atomic term depending on the charge and hybridization of the atom, and a molecular term depending on the length and the nature of the bonds in the molecule. In a molecular group of the type A-B, B is a halogen atom, say chlorine and A stands for different atoms of a subgroup of the periodic table. Since the nature of the bonds in the molecule AB and the electronegativity of halogen atom, B, is constant for a molecular group, the electronegativity, X, of atom A may be related to the dissociation energy and bond length which in its turn is related to the vibrational constant,ω_e, and the reduced mass, μ, of the molecule AB.     

Nanolithography with metastable helium atoms in a high-power standing-wave light field

We have created periodic nanoscale structures in a gold substrate with a lithography process using metastable triplet helium atoms that damage a hydrophobic resist layer on top of the substrate. A beam of metastable helium atoms is transversely collimated and guided through an intense standing-wave light field. Compared to commonly used low-power optical masks, a high-power light field (saturation parameter of 10⁷) increases the confinement of the atoms in the standing wave considerably, and makes the alignment of the experimental setup less critical. Due to the high internal energy of the metastable helium atoms (20 eV), a dose of only one atom per resist molecule is required. With an exposure time of only eight minutes, parallel lines with a separation of 542 nm and a width of 100 nm (one-eleventh of the wavelength used for the optical mask) are created.PACS 32.80.Lg; 39.25.+k; 81.16.Nd     

Radio-frequency association of molecules: an assisted Feshbach resonance

We develop a theoretical model to describe the radio-frequency (rf) induced coupling of a pair of colliding atoms to a Feshbach molecule when a magnetic field arbitrarily far from the Feshbach resonance is modulated in time. We use the dressed atom picture, and show that the coupling strength in presence of rf is equal to the Feshbach coupling strength multiplied by the square of a Bessel function. The argument of this function is equal to the ratio of the atomic rf Rabi frequency to the rf frequency. We experimentally demonstrate this law by measuring the rate of rf-association of molecules using a Feshbach resonance in d wave collisions between ultra-cold chromium atoms.     

Interaction of the uracil dipole-bound electron with noble gas atoms

Very diffuse, but localized, electrons trapped in dipole—bound states of polar polyatomic molecules may provide excellent targets for testing electron—molecule interactions. Ab initio calculations are used to investigate systems where a dipole—bound electron attached to a uracil molecule is interacting with noble gas atoms (He and Ne) and forming very weakly bound adducts. In these adducts, the noble gas atoms are separated from the uracil molecule by considerable distances, and the excess electron is suspended between the uracil molecule and the noble gas atom. Calculations are performed to determine the vertical electron detachment energies of these systems and to determine what happens when the excess electrons are removed from them.     

Atom Michelson interferometer on a chip using a Bose-Einstein condensate

An atom Michelson interferometer is implemented on an "atom chip." The chip uses lithographically patterned conductors and external magnetic fields to produce and guide a Bose-Einstein condensate. Splitting, reflecting, and recombining of condensate atoms are achieved by a standing-wave light field having a wave vector aligned along the atom waveguide. A differential phase shift between the two arms of the interferometer is introduced by either a magnetic-field gradient or with an initial condensate velocity. Interference contrast is still observable at 20% with an atom propagation time of 10 ms.     

Pulsed EPR and ENDOR investigation of hydrogen atoms in silsesquioxane cages

High sensitivity and spectral resolution provided by pulsed electron paramagnetic resonance and electron nuclear double resonance techniques at high Larmor frequencies open the way for a study of atoms in chemical traps. As an example we studied deuteron atoms encased in silsesquioxane cages to probe the cage symmetry as function of temperature. An analysis of the temperature dependence showed that the system undergoes a structural phase transition near 100 K. At this temperature the character of distortion of the ideal cubic symmetry changes from oblate to prolate (or vice versa). With quantum chemical methods, a model for cage escape of the encased atom could be derived. The calculated escape barrier of 0.9 eV is close to the experimental value derived by thermal release experiments. Although the encased deuterium atom exhibits an isotropic hyperfine coupling constant nearly identical with the free atom value, a spin population analysis revealed that approximately 10% of the spin density is transferred to the cage. We therefore conclude that confinement of the hydrogen atom leads to a compression of its wave function compensating the decrease of spin density. In this respect the system falls somewhat short of the properties of an ideal cage, being defined by well decoupled atomic and molecular wave functions.     

DFT study on the chemical sensitivity of C3N nanotubes toward acetone

Potential application of single-walled C₃N nanotubes was investigated as chemical sensors for acetone molecules based on the density functional theory calculations. It was found that the pristine nanotube weakly adsorbs an acetone molecule with the adsorption energy of − 9.7 kcal/mol, and its electronic properties are not sensitive to this molecule. By replacing a C atom with a Si atom, the nanotube becomes a p-type semiconductor. The adsorption energy of the acetone molecule on the Si-doped nanotube becomes much more negative (E_ad=−67.4 kcal/mol). The adsorption process leads to a sizable increase in the resistance of the Si-doped tube, thereby, it can show the presence of acetone molecule, creating an electronic signal. Also, the sensitivity of these devices can be controlled by the doping level of Si atoms. By increasing the number of dopant atoms from 1 to 4, the sensitivity is gradually increased.