PHOTOSENSITIZATION SYSTEMS OF COVALENTLY LINKED PHTHALOCYANINE COMPLEXES IN BOTH BILAYER LIPID MEMBRANES AND TIN OXIDE PHOTOVOLTAIC CELL

Abstract Zinc phthalolocyanine photosensitized donor-acceptor systems for light energy conversion and for the design of photoelectrochemical molecular devices are presented. Covalently linked phthalocyanine complexes were incorporated in bilayer lipid membranes (BLM) and deposited on SnO₂ transparent electrodes. Their photovoltages were measured and compared. It has been found that a more favorable orientation and closer proximity are attained in the diad compounds between the donor (phthalocyanine)-acceptor (anthraquinone) pair than in the reference compound for efficient light-induced charge separation and transfer. The triad compound is the best among all tested compounds. The decrease in the fluorescence yield and lifetime induced by quinones was examined and the apparent electron-transfer rate constants were calculated.     

Classical Dynamics of H<Stack><Subscript>2</Subscript><Superscript>+</Superscript></Stack> in an Intense Laser Field by Using the Symplectic Method

The classical dynamics of 1D H₂⁺ in an intense field are discussed. The initial conditions are chosen at random in the field-free case, and then the Hamiltonian canonical equations of H₂⁺ system in the intense laser field are solved numerically by mean of the symplectic method under these initial conditions. The probabilities of survival, dissociation, ionization, and Coulomb explosion of H₂⁺ system in the intense laser field are obtained for different laser intensity based on the classical theory.     

Cross section of the impact single ionization of B2＋ by H＋

The ionization process of B2+ by H+ impact is studied using the continuum-distorted-wave eikonal-initial-state (CDW-EIS) method and the modified free electron peak approximation (M-FEPA), respectively. Total, single-, and double- differential cross sections from 1s and 2s orbitals are presented for the energy range from 10 keV/u to 10 MeV/u. Comparison between the results from the two methods demonstrates that the total and single-differential cross sections for the high-energy incident projectile case can be well evaluated using the simple M-FEPA model. Moreover, the M-FEPA model reproduces the essential features of the binary-encounter (BE) bump in the double-differential cross sections. Thus, the BE ionization mechanism is discussed in detail by adopting the M-FEPA model. In particular, the double- and single-differential cross sections from the 2s orbital show a high-energy hip, which is different from those from the 1s orbital. Based on Ref. [1], the Compton profiles of B2+ for 1s and 2s orbitals are given, and the hips in DDCS and SDCS from the 2s orbital are explained.     

镁掺杂氧化铈整体式催化剂催化CO2和CH3OH直接合成碳酸二甲酯

采用共沉淀法成功地合成了不同Mg掺杂量的Ce_1-xMg_xO₂(x=0.05、0.10、0.15、0.20)固溶体催化材料,并运用透射电子显微镜(TEM)、X射线衍射(XRD)、氮气吸附-脱附测试、拉曼光谱、X射线光电子能谱(XPS)、CO₂程序升温脱附(CO₂-TPD)等技术对这些材料进行了表征。结果发现,通过调控CeO₂晶格中Mg的含量,可以调控所制备的Ce_1-xMg_xO₂催化材料的粒径、比表面积、表面缺陷等。其中Ce_0.90Mg_0.10O₂展现了最佳的表面性质,具有最小的平均粒径(约5.8 nm),最大的比表面积(约136 m2·g^-1)以及最高的表面氧含量(31.98%)。将Ce_1-xMg_xO₂催化材料涂覆在堇青石蜂窝陶瓷上制成整体催化剂,考察其对CO₂和CH₃OH直接合成碳酸二甲酯的催化性能。在140℃、2.4 MPa、反应2 h的条件下,Ce_0.90Mg_0.10O₂整体催化剂上碳酸二甲酯的收率高达20.21%,催化效果明显优于CeO₂和其余的Ce_1-xMg_xO₂(x=0.05、0.15、0.20)催化材料。     

Toader型平均的算术与调和平均界

给出了Toader型平均T[A(a,b),G(a,b)]关于调和平均H(a,b)与算术平均A(a,b)组合的精确界.作为应用,发现了几个关于第二类完全椭圆积分的精确不等式.     

任意偏振激光作用下二维模型H原子的谐波发射

采用二维渐近边界条件和辛算法数值求解了任意偏振激光和H原子相互作用的二维含时Schrödinger方程的无穷空间初值问题. 计算了二维H原子在不同偏振激光作用下的谐波发射,得到各种椭圆率下谐波谱的特点与已有文献结果一致.通过电子的基态布居概率和某一时刻的概率密度分布以及电子的平均位移,对不同椭圆率下谐波谱的特点进行了分析. 结果表明,将渐近边界条件和辛算法推广到二维是合理和有效的. 关键词： 二维渐近边界条件 辛算法 任意偏振激光 高次谐波     

Calculations of Photo-Ionization Cross Sections for Lithium Atoms

Photo-ionization cross sections for the ground and the ≤5 excited states of lithium atoms are calculated in the photoelectron energy ranging from threshold to 0.5 Rydberg. The wavefunctions for both the bound and continuum states are obtained by solving the SchrSdinger equation numerically in a symplectic scheme. Our results are in excellent agreement with the recent experimental measurements and in harmony with other theoretical calculations.     

铕在硼磷酸钡玻璃中的空气下还原及其发光性质

通过高温熔融法在空气条件下制备了Eu₂O₃掺杂的BaO-B₂O₃-P₂O₅玻璃,发射光谱中400～550 nm的宽峰为Eu²⁺的5d→4f跃迁,即在非还原气氛条件下实现了Eu³⁺→Eu²⁺的转变。首先,Eu³⁺离子不等价取代玻璃基质中的Ba²⁺导致Eu²⁺的产生。同时,固体核磁共振谱数据表明当玻璃中的B主要以[BO₄]的形式存在时,利于玻璃中的Eu以Eu²⁺价态存在。与ZnO-B₂O₃-P₂O₅∶Eu²⁺玻璃中Eu²⁺的发光相比,BaO-B₂O₃-P₂O₅玻璃中O^2-所形成的Eu的配位场强于ZnO-B₂O₃-P₂O₅玻璃中O^2-所形成的Eu配位场。Eu在BaO-B₂O₃-P₂O₅玻璃中产生的晶体场分裂能大,故d→f跃迁产生的光发射波长较长。     

Experimental and density functional theory and ab initio Hartree-Fock study on the vibrational spectra of 2-(4-fluorobenzylideneamino)-3-mercaptopropanoic acid

2-(4-Fluorobenzylideneamino)-3-mercaptopropanoic acid (4-FC) was synthesized through the reaction of 4-fluorobenzaldehyde and l-cysteine in refluxing EtOH. Its structure was verified by (1)H NMR, FT-IR and Raman. The ground-state geometries were optimized at B3LYP/6-31G**, B3LYP/6-31G*, HF/6-31G** and HF/6-31G* levels without symmetry constrains, respectively. The vibrational wavenumbers of 4-FC were calculated at same level. The scaled theoretical spectra using B3LYP methods, which are in a good agreement with the experimental ones, are superior to those using HF methods.     

全电离氢等离子体的电导率

主要研究了全电离等离子体的散射相移、传输截面和电导率.相移应用WKB方法计算,且计算结果与使用精确计算方法得到的结果非常一致,证明了所用计算方法的正确性和准确性.在对传输截面的计算中,观察到了形状共振,这种共振是由于半束缚态的消失产生的.电导率的计算应用了Chapman-Enskog方法,并与其它理论和实验结果进行了比较.