均匀分层介质中标准矢量波函数的构成

研究了在均匀分层介质中构成标准矢量波函数的必要条件。研究结果表明在均匀分层介质中构成标准矢量波函数一般需遵循Morse-Feshbach判据外，领示矢量只能选取与折射率变化方向一致的那根坐标轴单位矢量。但在某些特定的条件下，对领示矢量的选取条件可以放宽为只需遵循Morse-Feshbach判据即可。     

Computational investigation of the heat of formation, detonation properties of furazan-based energetic materials

The heats of formation (HOFs) for a series of furazan-based energetic materials were calculated by density functional theory. The isodesmic reaction method was employed to estimate the HOFs. The result shows that the introductions of azo and azoxy groups can increase the HOF, but the introduction of azo group can increase the more HOF, when compared with azoxy group. The detonation velocities and detonation pressures of the furazan-based energetic materials are further evaluated at B3LYP/6-31G* level. Dioxoazotetrafurazan and azoxytetrafurazan may be regarded as the potential candidates of high-energy density materials because of good detonation performance. In addition, there are good linear correlations between OB and detonation velocities, and OB and detonation pressures. The energy gaps between the HOMO and LUMO of the studied compounds are also investigated. These results provide basic information for the molecular design of novel high-energy density materials.     

Theoretical investigation of a high density cage compound 1,3,5,7,9,11-hexanitrotetradecahydro-1H-1,3,4,5,7,7b,9,11,12a,12b1,12b2,13-dodecaaza-4,8,12-(epimethanetriyl)cyclohepta[l]cyclopenta[def] phenanthrene

The B3LYP/6-31G** method was used to investigate IR and Raman spectra, heat of formation, and thermodynamic properties of a new designed polynitro cage compound 1,3,5,7,9,11-hexanitrotetradecahydro-1H-1,3,4,5,7,7b,9,11,12a,12b¹,12b²,13-dodecaaza-4,8,12-(epimethanetriyl)cyclohepta[l]cyclopenta[def]phenanthrene. The detonation and pressure were evaluated using the Kamlet–Jacobs equations based on the theoretical density and HOFs. The bond dissociation energies and bond orders for the weakest bonds were analyzed to investigate the thermal stability of the title compound. The results show that N₈–NO₂ bond is predicted to be the trigger bond during pyrolysis. There exists an essentially linear relationship between the WBIs of N–NO₂ bonds and the charges – $ Q_{{{\text{NO}}_{ 2} }} $ on the nitro groups. The crystal structure obtained by molecular mechanics belongs to the P2₁ space group, with lattice parameters Z = 2, a = 11.4658 Å, b = 15.2442 Å, c = 10.2451 Å, ρ = 2.07 g cm^?3. The designed compound has high thermal stability and good detonation properties and is a promising high-energy density compound.     

去甲斑蝥素对人胰腺癌PANC-1 细胞凋亡作用的研究

目的 探讨去甲斑蝥素对人胰腺癌PANC-1细胞凋亡的作用及其机制。方法 将PANC-1 细胞株随机分为处理组 和对照组,处理组加入不同浓度的去甲斑蝥素培养24h后,CCK-8 法检测细胞增殖情况;流式细胞术分析细胞的凋亡情况;免疫印迹法检测细胞内质网应激和凋亡相关蛋白的表达;荧光定量PCR 技术检测细胞内质网应激和凋亡相关蛋白mRNA表达。结果 不同浓度去甲斑蝥素处理PANC-1细胞24h后,与对照组相比,能降低细胞的存活率并诱导其凋亡。与对照组相比,处理组中内质网应激和凋亡相关蛋白的表达水平均上调（均P＜0.05）,同时其mRNA 的表达水平亦均上调（均P＜0.05）。结论 去甲斑蝥素能明显抑制人胰腺癌PANC-1 细胞的生长并诱导其凋亡,并且具有浓度依赖性,这一作用可能是通过内质网应激介导的凋亡途径实现的。     

H^＋与He原子碰撞中电子俘获截面的BIB方法计算

用考虑边界修正的一级玻恩畸变波方法（ＢＩＢ）计算了质子与Ｈｅ原子碰撞中的电子俘获面。结果表明在所关心的能区（１００ｋｅＶ～２４００ｋｅＶ）与实验结果较好地一致     

Theoretical investigation of some O-nitrosyl carboxylate biologic molecules �� A natural bond orbital study

Theoretical study of several O-nitrosyl carboxylate compounds have been performed using quantum computational ab initio RHF and density functional B3LYP and B3PW91 methods with 6-31G** basis set. Geometries obtained from DFT calculations were used to perform the natural bond orbital (NBO) analysis. It is noted that weakness in the O₃-N₂ bond is due to $ n_{O_1 } \to \sigma _{O_3 - N_2 }^* $ n_{O_1 } \to \sigma _{O_3 - N_2 }^* delocalization and is responsible for the longer O₃-N₂ bond lengths in O-nitrosyl carboxylate compounds. It is also noted that decreased occupancy of the localized $ \sigma _{O_3 - N_2 } $ \sigma _{O_3 - N_2 } orbital in the idealized Lewis structure, or increased occupancy of $ \sigma _{O_3 - N_2 }^* $ \sigma _{O_3 - N_2 }^* of the non-Lewis orbital, and their subsequent impact on molecular stability and geometry (bond lengths) are related with the resulting p character of the corresponding sulfur natural hybrid orbital (NHO) of $ \sigma _{O_3 - N_2 } $ \sigma _{O_3 - N_2 } bond orbital. In addition, the charge transfer energy decreases with the increase of the Hammett constants of subsitutent groups.     

Molecular structure and vibrational spectra of phenobaraitone by density functional theory and ab initio hartree-Fock calculations

Quantum chemistry calculations have been performed using Gaussian03 program to compute optimized geometry, harmonic vibrational frequency along with intensities in IR and Raman spectra at RHF/6-31++G** and B3LYP/6-31++G** levels for phenobarbitone (C₁₂H₁₂N₂O₃) in the ground state. The scaled harmonic vibrational frequencies have been compared with experimental FT-IR and FT-Raman spectra. Theoretical vibrational spectra of the title compound were interpreted by means of potential energy distributions (PEDs) using MOLVIB program. A detailed interpretation of the infrared spectra of the title compound is reported. On the basis of the agreement between the calculated and observed results, the assignments of fundamental vibrational modes of phenobarbitone were examined and some assignments were proposed. The theoretical spectrograms for FT-IR and FT-Raman spectra of the title compound have been constructed.     

变耦合系数非线性三波导定向耦合器特性研究

报道了对高斯型及指数型变耦合系数三波导耦合器的一些重要的全光开关特性进行的研究。利用四阶龙格一库塔方法对指数型和高斯型两类变耦合系数三波导耦合器进行了数值计算。数值计算结果表明：对于变耦合系数三波导耦合器而言,功率可在波导1与波导3之间100％转换,而波导2则不可能达到100％的功率输出。与双波导变耦合系数耦合器相比,在相同的最大耦合系数情况下三波导变耦合系数耦合器开关曲线要更陡一些．即具有更好的开关特性。与平行三波导耦合器相比,变耦合系数三波导耦合器作为光开关的最大优点在于开关曲线中不存在振荡。     

复合型变耦合系数定向耦合器开关特性的研究

研究了高斯—常数—高斯平滑连接的复合型变耦合系数定向耦合器的开关特性曲线。研究了耦合器各分段长度对开关曲线的影响。数值模拟发现,耦合器各组成部分的参量对耦合器开关曲线尾部的振荡及开关功率的大小均有影响,且呈现出一定的规律性。高斯型波导部分的相对长度以及直波导部分所占份额共同决定了耦合器开关曲线尾部的振荡大小,且开关曲线的振荡与耦合函数的傅里叶变换的振荡密切相关。     

二氧化钛分子电致发光激发特性研究

采用密度泛函B3P86方法优化得到了沿分子平面不同外电场作用下TiO₂分子的基态稳定构型, 在优化构型下利用杂化CIS (CI-Singles)-B3P86方法在6-311＋G*基组水平上, 研究了不同外电场下TiO₂分子前六个激发态的激发能和跃迁波长等激发特性. 研究结果表明, TiO₂分子多个激发态满足偶极跃迁定则, 跃迁光谱对应多个峰值, 在分子水平上, 可以增大利用太阳光的比例. 在外电场作用下, 能隙随电场的增大而减小, 电子易从最高占据轨道跃迁到最低空轨道形成空穴, 各个激发态跃迁波长均有随电场增大发生红移的趋势, 最长589 nm, 因而利用外电场可以控制材料的发光光谱范围在可见光区域扩展.