An investigation of paddle wheel Cu2(μ2-O2CCH3)4 for gas molecule adsorptions

Metal organic frameworks (MOFs) have been well-known and extensively researched due to the high storage /good selectivity for gas molecules. Herein, the structures and electron paramagnetic resonance (EPR) spectra for dicopper paddle wheel MOF compound (Cu₂(µ₂-O₂CCH₃)₄ with various gas molecule are theoretically investigated by density functional theory (DFT) calculations. The adsorption energies and isotherms (including pure gas molecules and the mixed ones) are calculated for the gas molecules interacting with the unsaturated Cu₂(µ₂-O₂CCH₃)₄. Both quantities exhibit the roughly consistent orders (e.g. H₂S?>?NH₃?>?CO₂?>?CO?>?H₂O?>?N₂?>?NO?>?H₂ for isotherms and H₂S?>?NH₃?>?N₂?>?CO₂?>?NO?>?H₂O?>?H₂?>?CO for adsorption energies), possibly suggesting that this material may act as a potential adsorbent of these gas molecules. The catalytic property of Cu₂(µ₂-O₂CCH₃)₄ for oxidation of CO and NO into non-toxic molecules and splitting of H₂O into H₂ and O₂ in the solvent condition are uniformly discussed. Simulation of Grand Canonical Monte Carlo (GCMC) in MS 8.0 and calculations in Langmuir model reveal that Cu₂(µ₂-O₂CCH₃)₄ has good selectivity for CH₄ in natural gas (CH₄/CO₂/N₂) and SO₂ in fog (SO₂/NO/NO₂/H₂O/O₂), which would exhibit potential environmentally friendly applications.     

The Roper resonance in a finite volume

We calculate the energy levels corresponding to the Roper resonance based on a two-flavor chiral effective Lagrangian for pions, nucleons, deltas, and the Roper resonance at the leading one-loop order. We show that the Roper mass can be extracted from these levels for lattice volumes of moderate size.     

Na原子链表面等离激元特性的含时密度泛函研究

本文用含时密度泛函理论研究了线性Na原子链的表面等离激元机理.主要在原子尺度下模拟计算了体系随着原子数增加及原子间距变化的集体激发过程.研究发现线性原子链有一个普遍的特性——存在一个纵模和两个横模.两个横模一般在实验上很难被观测到.纵模随着原子链长度增加,能量红移的同时,该纵模主峰的强度呈线性增长.随着原子个数的增加,端点模式(TE)开始蓝移,能量和偶极强度都逐渐趋向饱和.横模能量被劈裂的原因概括如下:(一)每个位置的电子受到的势不同,在两端的电子受到的势要比在中间的电子受到的势要高,因此两端的电荷积累也比中间多;(二)端点存在悬挂键,所以中间的电子-电子间相互作用与端点的不一样,这两方面又都与原子间距d有关.     

钡准分子共振电离光谱及离化机制研究

本文报道用激光共振电离法获得一个新的钡准分子结构.在染料激光波长扫描范围内观察到钡原子双光子共振跃迁、双光子混合跃迁和钡准分子谱带.我们提出一种用热离子二极管信号特性分析原子和分子里德伯态的离化机制的方法,并以此对钡原子和钡分子的离化通道进行讨论.     

NO的多光子电离谱及跃迁通道的研究

本文对中间共振能级为A~2∑~+、F~2⊿、H~2∑和H’~3H态的NO四光子电离谱作了转动谱线标识及研究.提出了双共振及碰撞电离模型,以解释实验中出现的强度反常谱线.     

A method for imaging of chemical shift or magnetic field distributions

A phase encoding method for imaging of chemical shift or magnetic field distributions is described. The method utilizes the spin-echo principle and the time period between signal collection and excitation is constant but the time period between excitation and the 180 degrees pulse is varied by constant steps. The method is relatively easy to apply with the Fourier or projection reconstruction methods.     

Constitutive theories for nonlocal micropolar continua with implicity and with multiple interactions

In this paper the constitutive theory for nonlocal micropolar continua which was proposed by A. C. Eringen is extended to the cases for nonlocal micropolar continua with implicity and with multiple interactions. Here nonlocal micropolar thermoelastic solids with implicity and with multiple interactions are cited as instances to illustrate the procedure for the establishment of their constitutive theories as well as two relevant theorems concerning the constitutive theories for those solids are given.     

The method of matrices conjoint multiplication for the problem of circular arc corrugated diaphragm

The circular are corrugated diaphragins are taken in this paper and structures of several sections of the ring shells and a central cireular plale I matrices and link matrices are derived by using Prof. Chuen Hei-zang’s general the ring shell[1] and perturbation theory of the circular thin plates. Throngh the meined of matrices conjoint multiplication, the linear exact solution and nonlinear soluaen are obtained. The resutts agree with that of the experiments presented by W. A. Wildhack..     

Effect of local structure on electron paramagnetic resonance spectra for trigonal [Cr(H2O)6]3+coordination complex in the sulfate alums series: a ligand field theory study

A simple theoretical method is introduced for studying the interrelation between electronic and molecular structures.By diagonalizing the 120 × 120 complete energy matrices,the relationships between zero-field splitting(ZFS) parameter D and local distortion parameter △θ for Cr 3+ ions doped,separately,in α-and β-alums are investigated.Our results indicate that there exists an approximately linear relationship between D and △θ in a temperature range 4.2-297 K and the signs of D and △θ are opposite to each other.Moreover,in order to understand the contribution of spin-orbit coupling coefficient ζ to ZFS parameter D,the relation between D and ζ is also discussed.     

低温等离子体对塑料表面处理——低温等离子体对高密度聚乙烯表面处理的ESR研究

本文研究了不同处理条件(处理功率、处理时间和处理压力)下等离子体气体(Ar、N₂、O₂和空气等)对高密度聚乙烯表面处理产生的自由基的ESR谱。我们观察到等离子体处理产生的自由基是相当稳定的,它的ESR信号强度随处理功率和处理时间增加而增加。但处理压力对它影响不大。我们证明了紫外线对高密度聚乙烯表面产生自由基作用随处理条件而变化。并初步解释了谱的超精细相互作用。