Ab initio MRCI＋Q study on potential energy curves and spectroscopic parameters of low-lying electronic states of CS＋

Carbon monosulfide molecular ion （CS＋）, which plays an important role in various research fields, has long been attracting much interest. Because of the unstable and transient nature of CS＋, its electronic states have not been well investigated. In this paper, the electronic states of CS＋ are studied by employing the internally contracted multireference configuration interaction method, and taking into account relativistic effects （scalar plus spin–orbit coupling）. The spin–orbit coupling effects are considered via the state-interacting method with the full Breit–Pauli Hamiltonian. The potential energy curves of 18 Λ–S states correlated with the two lowest dissociation limits of CS＋ molecular ion are calculated, and those of 10 lowest Ω states generated from the 6 lowest Λ–S states are also worked out. The spectroscopic constants of the bound states are evaluated, and they are in good agreement with available experimental results and theoretical values. With the aid of analysis of Λ–S composition of Ω states at different bond lengths, the avoided crossing phenomena in the electronic states of CS＋ are illuminated. Finally, the single ionization spectra of CS （X1Σ＋） populating the CS＋（X2Σ1/2＋, A2Π3/2, A2Π1/2, and B2Σ1/2＋） states are simulated. The vertical ionization potentials for X2Σ1/2＋, A2Π3/2, A2Π1/2, and B2Σ1/2＋ states are calculated to be 11.257, 12.787, 12.827, and 15.860 eV, respectively, which are accurate compared with previous experimental results, within an error margin of 0.08 eV~0.2 eV.     

Relativistic R-matrix studies of photoionization processes of Ar^5＋

The 3s–np photoionization processes of the ground state 2P1/2 and the metastable state 2P3/2 of Ar5＋ are investigated using our recently developed relativistic R-matrix code, where the interactions between the bound states and the continuum states are included. Both resonance positions and the oscillator strengths are in much better agreement with the absolute experimental measurements by Wang et al.[Wang J C, Lu M, Esteves D, Habibi M, Alna’washi G and Phaneuf R A 2007 Phys. Rev. A 75 062712] with a resolution of 80 meV than their theoretical results. The contributions of the two experimental unresolved transitions are distinguished in our calculations, which show that the transitions from the ground state also make significant contributions to some resonances. Our theoretical results are also in good agreement with the measurements for the first resonance with a higher resolution of 20 meV.     

微重力环境下的复杂等离子体实验

人们日常生活中常见的物质形态有三种:包括固态,例如冰块;液态,例如水;气态,例如空气和水蒸气。等离子体是除此之外的第四种物质形态。等离子体其实和人们的生活息息相关,最常见的莫过于用于照明的荧光管中的辉光了。等离子体作为除固体、液体和气体之外的第四种基本的物质相态,更多地存在于宇宙空间中。     

He原子与O2分子相互作用势及碰撞微分截面的研究

本文用量子力学从头算方法深入研究了He原子与O2分子的相互作用势,选定CCSD(T)/6-311++G(3df,2pd)方法和基组,同时采用了Boys和Bernardi提出的Full Couterpoise方法消除了计算中的基组重叠误差(BSSE),得出了该体系的各向异性相互作用势的单点能数据,通过拟合得到了较为准确的He-O2体系相互作用势的解析表达式.采用精确度较高的密耦(Close-Coupling)近似方法,计算了He-O2碰撞体系的碰撞激发微分截面,计算得到的微分截面数据与实验值符合较好,并得出了不同碰撞能量时He原子与O2分子的碰撞的微分截面的规律.     

Interaction and local magnetic moments of metal phthalocyanine and tetraphenylporphyrin molecules on noble metal surfaces

In order to understand the Kondo effect observed in molecular systems, first-principles calculations have been widely used to predict the ground state properties of molecules on metal substrates. In this work, the interaction and the local magnetic moments of magnetic molecules （3d-metal phthalocyanine and tetraphenylporphyrin molecules） on noble metal surfaces are investigated based on the density functional theory. The calculation results show that the dz2 orbital of the transition metal atom of the molecule plays a dominant role in the molecule-surface interaction and the adsorption energy exhibits a simple declining trend as the adsorption distance increases. In addition, the Au（111） surface generally has a weak interaction with the adsorbed molecule compared with the Cu（ll 1） surface and thus serves as a better candidate substrate for studying the Kondo effect. The relation between the local magnetic moment and the Coulomb interaction U is examined by carrying out the GGA＋U calculation according to Dudarev＇s scheme. We find that the Coulomb interaction is essential for estimating the local magnetic moment in molecule-surface systems, and we suggest that the reference values of parameter U are 2 eV for Fe and 2-3 eV for Co.     

引力波天文学——一个观测宇宙的新窗口

引力波是爱因斯坦\     

基于腔辅助相互作用的远距离信息传递

提出了一种基于腔辅助相互作用的远距离信息传递的方案.在该方案中,通过让一束相干光和一个囚禁在腔里面的原子进行相互作用,可以使相干光产生一个可控的相位偏移.用这种腔辅助相互作用完成了原子态和光场态之间信息的相互转移.最后我们演示了远距离信息传递方案,该方案在当前实验条件下是可行的,并且在理想条件下,成功的概率几乎为1.     

Dielectric loss of half-doped manganite Lao.sCao.sMnO3＊

The dielectric loss tanfi of half-doped manganite Lao.sCao.sMnO3 is investigated using Green＇s function technique. The Lao.sCao.sMnO3 is described by the Kondo-lattice model in the double exchange limit, taking into account the Jahn- Teller distortion and the super-exchange interaction between the localized electrons. It is found that the intensity of tans decreases with increasing [e]TI, V, and U. It is also observed that the transition temperature Tp rises as l eJTI and U increase. It is worth noting that Tp remains unchanged and the strength of tans increases with increasing g. The calculated dielectric loss results are explained theoretically, and these behaviors are in qualitative agreement with the experimental results.     

Towards understanding the carbon trapping mechanism in copper by investigating the carbon-vacancy interaction

We propose a vacancy trapping mechanism for carbon-vacancy (C-V) complex formation in copper (Cu) according to the first-principles calculations of the energetics and kinetics of C-V interaction. Vacancy reduces charge density in its vicinity to induce C nucleation. A monovacancy is capable of trapping as many as four C atoms to form CnV (n=1,2,3,4) complexes. A single C atom prefers to interact with neighboring Cu at a vacancy with a trapping energy of 0.21 eV. With multiple C atoms added, they are preferred to bind with each other to form covalent-like bonds despite of the metallic Cu environment. For the CnV complexes, C2V is the major one due to its lowest average trapping energy (1.31 eV). Kinetically, the formation of the CnV complexes can be ascribed to the vacancy mechanism due to the lower activation energy barrier and the larger diffusion coefficient of vacancy than those of the interstitial C.