UO2分子的多体项展式势能函数

采用Ｇａｕｓｓｉａｎ９４ Ｗ 程序和相对论有效原子实理论模型优化出ＵＯ２ 分子稳定构型为线性Ｏ—Ｕ—Ｏ（ Ｄ∞ｈ） ,亚稳定构型为Ｕ—Ｏ—Ｏ（ Ｃ∞ｖ） ,计算出平衡核间距和振动频率．然后根据微观可逆性原则,准确地判断了ＵＯ２ 分子的离解极限．运用多体项展式理论方法,导出了基态ＵＯ２ 分子的分析势能函数,绘出其势能面等值图,准确地展现了Ｏ—Ｕ—Ｏ（ Ｄ∞ｈ） 稳定结构和Ｕ—Ｏ—Ｏ（ Ｃ∞ｖ） 亚稳定结构,根据势能面等值图讨论了Ｏ（３Ｐｇ） ＋ ＵＯ 反应和Ｕ＋ Ｏ２（ Ｘ３Σ－ｇ ） 反应的势能面静态特征     

国际物理奥林匹克竞赛简介

国际物理奥林匹克竞赛简介国际物理奥林匹克竞赛的正式英文名称为ＩｎｔｅｒｎａｔｉｏｎａｌＰｈｙｓｉｃｓＯｌｙｍｐｉａｄ，简称为ＩＰｈＯ．ＩＰｈＯ是面向中学生的一种国际物理竞赛．在波兰科学院Ｗ．Ｇｏｒｚｋｏｗｓｋｉ教授倡导下，于１９６７年在波兰华沙举办了...     

聚异亚甲亚胺分子间氢键的形成及其对导电性能的影响

采用量子化学ＭＮＤＯ、ＣＮＤＯ／２－ＣＯ方法，探讨了聚异亚甲亚胺（ＨＣ＝Ｎ－Ｎ＝ＣＨ）ｘ分子链间Ｎ…Ｈ－Ｃ型氢键形成的可能性和氢键构成，分析了这种氢键影响高聚物导电性能的规律。     

国际物理奥林匹克竞赛简介

国际物理奥林匹克竞赛简介国际物理奥林匹克竞赛的正式英文名称为ＩｎｔｅｒｎａｔｉｏｎａｌＰｈｙｓｉｃｓＯｌｙｍｐｉａｄ，简称为ＩＰｈＯ。ＩＰｈＯ是面向中学生的一种国际物理竞赛、在波兰科学院Ｗ．Ｇｏｒｚｋｏｗｓｋｉ教授倡导下．于１９６７年在波兰华沙举办了...     

国际物理奥林匹克竞赛简介

国际物理奥林匹克竞赛简介国际物理奥林匹克竞赛的正式英文名称为ＩｎｔｅｒｎａｔｉｏｎａｌＰｈｙｓｉｃｓＯｌｙｍｐｉａｄｓ，简称为ＩＰｈＯ。ＩＰｈＯ是面向中学生的一种国际物理竞赛。在波兰科学院Ｗ．Ｇｏｒｚｋｏｗｓｋｉ教授倡导下，于１９６７年在波兰华沙举办...     

国际物理奥林匹克竞赛简介

国际物理奥林匹克竞赛简介国际物理奥林匹克竞赛的正式英文名称为Ｉｎｔｅｒｎａｔｉｏｎａｌ　ＰｈｙｓｉｃｓＯｌｙｍｐｉａｄｓ，简称为ＩＰｈＯ．ＩＰｈＯ是面向中学生的一种国际物理竞赛．在波兰科学院Ｗ．Ｇｏｒｚｋｏｗｓｋｉ教授倡导下，于１９６７年在波兰华沙举...     

C60分子电子能级结构的溶剂效应与本征HOMO—LUMO能源

利用吸收光谱和三阶微商吸收光谱，系统地分析了各种不同的非极性有机溶液中Ｃ６０分子的吸收跃迁光谱结构，定量给出了不同溶剂对Ｃ６０分子在紫外－可见区范围内各主要光学跃迁能量及ＨＯＭＯ－ＬＵＭＯ能隙的影响。根据Ｃ６０分子能级结构参数随不同溶剂的变化特征，在线性近似下获得了孤立Ｃ６０分子的本征电子能级参数和ＨＯＭＯ－ＬＵＭＯ能隙。     

亚稳态分子CO（α^3П）猝灭过程

用流动余辉技术测定了亚稳态分子ＣＯ（α＾３П）被ＣＳ２，ＳＯ２，ＳＯ，ＮＯＣ１２，ＩＣ１，ＳＯ２Ｃ１２，ＳＣ１２，Ｈ２Ｏ，ＣＨＣ１３，ＣＨ２Ｃ１２，Ｈｅ和Ｎｅ猝灭的速率常数，并较为详细地讨论了ＣＯ（α）和ＣＳ２，ＳＯ２，ＳＯ，ＮＯ等分子的猝灭反应的可能出口通道，指出ＣＯ（α）被其他分子猝灭时，主要出口通道是化学反应，Ｅ－Ｅ和Ｅ－Ｖ能量转移，有时是几种不同的出口通道同时存在。     

大型InSbFPA摄像机

大型ＩｎＳｂＦＰＡ摄像机５５２１Ｃ型中红外摄像机采用大型５１２×５１２ｈｓｂ焦平面（ＦＰＡ）列阵结构，获得高于硅化铂１０倍以上的高量子效率。三代ＦＰＡ可提供有关区域（ＲＯＩ）的处理技术、实现数据域内一个成多个区域的直接存取编程，而不涉及ＲＯＩ以外的像...     

微量铂与铑对Co／CeO2催化剂结构与性能的影响

采用等量分步浸渍法先后将Ｃｏ与贵金属组份浸于ＣｅＯ２上，经５００℃焙烧２ｈ，４５０℃氢气还原１ｈ制得Ｃｏ－Ｐｔ／ＣｅＯ２和Ｃｏ－Ｒｈ／ＣｅＯ２催化剂。活性测试结果表明，贵金属与Ｃｏ之间具有催化协同效应。对ＣＯ氧化，Ｐｔ与Ｃｏ的协同效应较显著，而对富氧条件下ＣＨ４选择还原ＮＯ，Ｒｈ与Ｃｏ的协同效应更为明显，ＸＰＳ和ＥＸＡＦＳ结果一致表明，经Ｈ２还原后，样品Ｃｏ／ＣｅＯ２、Ｃｏ－Ｐｔ／ＣｅＯ２和Ｃｏ－     

Collision-broadened linewidths of tetrahedral molecules—III. Dispersion and induction interactions

Expressions for the interruption functions S₂(b) have been derived for the dispersion interaction between a tetrahedral molecule and a linear molecule, and for the interaction between the octopole moment of a tetrahedral molecule and the octopole-induced dipole moment in a perturbing molecule.     

Theoretical Exploration of the Isotopic Effect on Molecular High-Order Harmonic Generation

The isotopic effect on the generation of the molecular high-order harmonics is studied by numerically solving the one-dimensional time-dependent Schrödinger equation when the model hydrogen molecule ions/hydrogen deuterium molecule ions are exposed to an intense laser pulse. To explain the effect more clearly, not only the ionization probabilities but also the electron–nuclear probability density distributions and time-frequency profiles are calculated. The results show that more intense harmonics are generated in the asymmetric diatomic molecule ions/hydrogen deuterium molecule ions than those of hydrogen molecule ions. Moreover, the interference minimum in the harmonic spectra is investigated by adjusting the laser intensity and the initial vibrational state. It is shown that the interference minimum is sensitive to the laser intensity and the initial vibrational level for hydrogen molecule ions; in contrast, it is only dependent on the initial vibrational level for hydrogen deuterium molecule ions.     

Spin polarization effect for Co2 molecule

The density functional theory (DFT)(b3p86) of Gaussian 03 has been used to optimize the structure of the Co$_{2}$ molecule, a transition metal element molecule. The result shows that the ground state for the Co$_{2}$ molecule is a 7-multiple state, indicating a spin polarization effect in the Co$_{2}$ molecule. Meanwhile, we have not found any spin pollution because the wavefunction of the ground state is not mingled with wavefunctions of higher-energy states. So for the ground state of Co$_{2}$ molecule to be a 7-multiple state is the indicative of spin polarization effect of the Co$_{2}$ molecule, that is, there exist 6 parallel spin electrons in a Co$_{2}$ molecule. The number of non-conjugated electrons is the greatest. These electrons occupy different spacial orbitals so that the energy of the Co$_{2}$ molecule is minimized. It can be concluded that the effect of parallel spin in the Co$_{2}$ molecule is larger than the effect of the conjugated molecule, which is obviously related to the effect of electron d delocalization. In addition, the Murrell--Sorbie potential functions with the parameters for the ground state and the other states of the Co$_{2}$ molecule are derived. The dissociation energy $De$ for the ground state of Co$_{2}$ molecule is 4.0489eV, equilibrium bond length $R_{\rm e}$ is 0.2061~nm, and vibration frequency $\omega _\e $ is 378.13~cm$^{ - 1}$. Its diatomic molecule force constants $f_2$, $f_3$, and $f_4$ are 2.4824~aJ$\cdot$nm$^{ - 2}$, -7.3451~aJ$\cdot$nm$^{ - 3}$, and 11.2222~aJ$\cdot$nm$^{ - 4 }$respectively(1~aJ=$10^{-18}$~J). The other spectroscopic data for the ground state of Co$_{2}$ molecule $\omega_{\e}\chi _{\e}$, $B_{\e}$, and $\alpha_{\e}$ are 0.7202~cm$^{-1}$, 0.1347~cm$^{-1 }$, and 2.9120$\times $ 10$^{-1}$~cm$^{-1}$ respectively. And $\omega_{\e}\chi _{\e}$ is the non-syntonic part of frequency, $B_{\e}$ is the rotational constant, $\alpha_{\e}$ is revised constant of rotational constant for non-rigid part of Co$_2$ molecule.     

Quantitative energy level correlations for linear,bent and internally rotating triatomic molecules

This paper is concerned with the study of the quantitative correlation of the rotation-bending energy levels of a linear or bent triatomic molecule with the energy levels of the molecule when there is free internal rotation of a diatomic fragment [as in, for example, Ar(HCl)]. The LiNC and KCN molecules are used as model systems. A correlation parameter γ_r is introduced to quantify the position a molecule occupies in these correlation diagrams; this parameter has the value +1 for an ideal bent molecule, ?1 for an ideal linear molecule, and ?3 for an ideal free internal rotor triatomic molecule. The rotation-bending energy levels of the HCN-HNC isomerization system, and of the double minimum HO₂ system, are also studied.     

Spin polarization effect for Tc2 molecule

Density functional method (DFT) (B3p86) of Gaussian98 has been used to optimize the structure of the Tc_2 molecule. The result shows that the ground state for Tc_2 molecule is an 11-multiple state and its electronic configuration is {}^{11}Σ_g^-, which shows the spin polarization effect of Tc_2 molecule of a transition metal element for the first time. Meanwhile, we have not found any spin pollution because the wavefunction of the ground state does not mingle with wavefunctions of higher energy states. So, that the ground state for Tc_2 molecule is an 11-multiple state is indicative of the spin polarization effect of Tc_2 molecule of a transition metal element: that is, there exist 10 parallel spin electrons. The non-conjugated electron is greatest in number. These electrons occupy different spacious tracks, so that the energy of Tc_2 molecule is minimized. It can be concluded that the effect of parallel spin of the Tc_2 molecule is larger than the effect of the conjugated molecule, which is obviously related to the effect of electron d delocalization. In addition, the Murrell--Sorbie potential functions with the parameters for the ground state {}^{11}Σ_g^- and other states of Tc_2 molecule are derived. Dissociation energy D_e for the ground state of T_{c2} molecule is 2.266eV, equilibrium bond length R_e is 0.2841nm, vibration frequency ω_e is 178.52cm^{-1}. Its force constants f_2, f_3, and f_4 are 0.9200aJ·nm^{-2}, --3.5700aJ·nm^{-3}, 11.2748aJ·nm^{-4} respectively. The other spectroscopic data for the ground state of Tc_2 molecule ω_eχ_e, B_e, α_e are 0.5523cm^{-1}, 0.0426cm^{-1}, 1.6331×10^{-4}cm^{-1} respectively.     

电场作用下C60富勒烯二聚体分子的几何构型与失效

采用分子力学与量子力学相结合的方法,模拟了电场作用下C60富勒烯二聚体(2C60)分子的几何构型与失效行为,讨论了三种不同方向外加电场对2C60分子几何变形、构型失效、电荷分布与极化偶极矩的影响,并与电场作用下C60富勒烯分子的几何变形与失效行为进行了对比.研究结果表明,2C60分子的几何变形与失效行为与外加电场的方向密切相关.当外加电场与2C60分子的桥接C-C键平行时,2C60分子很容易发生失效,且失效形式也十分独特.     

环上双氟取代三联苯类液晶化合物的量子化学研究

运用AM1和PM3两种SCF-MO方法,通过能量梯度全优化计算,给出了对环上双氟取代三联苯类液晶化合物的稳定几何构型、电子结构和生成热、偶极矩、前线分子轨道能级等分子的基本性质.联系有机结构理论进行了分析和讨论.初步阐明了其分子结构与介电各向异性之间的关系,为设计和开发新型液晶分子提供了有较大价值的线索.     

光激发作用下分子与多金属纳米粒子间的电荷转移研究

金属纳米粒子在光激发作用下的增强作用是纳米科学领域的一个研究热点. 针对分子和多个不同位形下的金属纳米粒子在光激发下的相互作用展开了理论研究. 应用密度矩阵理论描述分子和金属纳米粒子同时激发产生表面等离激元后的电荷输运过程. 研究发现, 表面等离激元增强效应与分子和各个金属纳米粒子的相对位置有密切关系. 详细分析了金属纳米粒子间的耦合强度、分子和金属纳米粒子间的耦合强度、表面等离激元能级杂化、分子激发能和外场频率对表面等离激元增强效应的影响.     

Nonradiative heterofission of guest molecule electronic excitations in doped organic molecular crystals

Formulae for the rate constants of the nonradiative heterofission of a guest molecule electronic excitation into one host molecule electronic excitation and one guest molecule electronic excitation in the doped organic molecular crystals are derived. The coherent and incoherent host exciton heterofission channels are considered. Formulae derived for the singlet host exciton heterofission channels are related to the measurable optical properties of the host and guest molecule of the crystal. The effects of the intramolecular vibration are discussed.     

表面活性荧光探针分子与牛血清蛋白的相互作用

研究了两种表面活性荧光探针分子2-(对-十二烷基氨基)苯基-3,3-二甲基-5-乙酯基-3H-吲哚基-甲基-二-十六烷基碘化铵(1)和2-(对-十二烷基氨基)苯基-3,3-二甲基-5-乙酯基-3H-吲哚基-二甲基-十八烷基碘化铵(2)与牛血清蛋白(BSA)之间的相互作用。根据结合反应的温度效应求得热力学函数并推断探针分子与BSA结合的作用力类型;分子1和2与牛血清蛋白之间存在能量转移现象,根据Frster非辐射能量转移理论计算得到给体-受体之间的距离分别为2.90和4.02 nm。