Mo-SiO2-C3H6催化反应体系的ESR动态表征

文章考察了Mo-SiO₂催化剂体系在丙烯歧化反应过程中的动态ESR波谱,发现在催化歧化反应过程中有两种Mo⁵⁺顺磁中心,一种为扰动八面体配位,g_||=1.89,g_⊥=1.94;另一种为扰动四棱锥配位,g_||=1.86,g_⊥=1.95。测得同位素^95,97Mo⁵⁺的各向异性超精细耦合常数A_||=90.3×10^-4cm^-1,A_⊥=44.8×10^-4cm^-1;观测到反应产生的积炭信号,g≈2.0O₂;氧阴离子自由基信号g₁=2.018,g₂=2.011,g₃=2.005。用LCAO-MO理论对上述Mo⁵⁺的ESR波谱进行计算,求得分子轨道系数,发现并总结出△g_||/△g_⊥与△g成直线关系,并建议用△g_||/△g_⊥=4(△E(B₂→E))/(△E(B₂→B₁)(β₁/ε)²之比值作为衡量C_4v扰动程度的尺度。     

具有广义协变的包含重力场贡献的重力场方程

利用半度规λ^(α)_μ表象的数学工具定义一个对广义坐标具有协变形式的重力场矢势函数ω^(α)_μ≡-cλ^(α)_μ，给出一个具有广义协变的包含重力场贡献的重力场方程R_μν-g_μνR/2+Λg_μν=8πG(T^(Ⅰ)_μν+T^(Ⅱ)_μν) 关键词： 重力场方程 协变形式 能量-动量张量 量子化     

四角或三角畸变立方晶场中(3d)1过渡金属离子的劈裂因子

对四角或三角畸变立方晶场中的(3d)¹离子,在已有的静电晶场理论的基础上,采用“集团模型”,进一步引入Γ_∥, Γ_⊥及K_∥, K_⊥,R_∥, R_⊥,并考虑E_g混入T_2g,导出适用于四角或三角畸变立方晶场各种可能情况的g_∥, g_⊥公式。讨论了g_∥, g 关键词：     

铜化合物ESR g张量和A张量的相关性及其与结构的关系

对于某些含有特定配位原子的钢化合物,找出了钢的ESR g_‖和A_‖之间的线性相关性;总结了相关性与钢化合物的分子结构间的联系;认为相关性与分子对称性及分子轨道性有关,分子对称性的提高和钢-配体间成键分子轨道共价性的降低引起g_‖的增大和A_‖绝对值的减小,对某些钢化合物,g_‖与β₁²,A_‖与β₁²之间存在线性关系.总结出由实测的g_‖和A_‖估算分子轨道系数β₁²值的方法.     

掺杂聚乙炔中的孤子振动定域模

在SSH模型基础上,本文研究了掺杂聚乙炔链中杂质势对孤子振动模的束缚影响。不同边界条件下的数值计算发现Goldstone模将受到杂质钉扎并出现两个新的定域模g₁′和g₂′。另外,还得到了其它已知的定域模g₂,g₃和g₅,这些定域模随杂质势的敏感程度各有不同,在所取参数下取得了与实验基本一致的结果。 关键词：     

Nb XIII离子3d94s2, 3d94s4p, 3d94p2 组态能级结构与跃迁的理论研究

用准相对论Hartree-Fock方法对Nb XIII离子二电子激发组态3d⁹4s², 3d⁹4s4p, 3d⁹4p² 的能级结构做了全面系统的理论计算研究.在对已有研究结果分析的基础上, 运用最小二乘方法对径向积分参数进行了优化计算, 得到了与这些组态有关的电偶极允许跃迁的谱线波长和跃迁概率.计算结果与最新的实验值做了对比分析, 表明本文计算结果是准确的. 研究发现, 波长40.92 nm的谱线, 属于3d⁹4s(¹D)4p²F_7/2–3d⁹ (²D)4s^{2 2}D_5/2 的跃迁谱线, 而不属于3d⁹4s (¹D)4p⁴D_7/2–3d⁹(²D)4s^{2 2}D_5/2 的跃迁谱线, 即上谱项能级为²F_7/2, 而不是⁴D_7/2. 关键词： Nb XIII离子 二电子激发组态 谱线波长 跃迁概率     

扰动对一维局域模的影响

在紧束缚模型基础上，考虑到缺陷、温度、掺杂等外界因素的影响，用方形随机分布模拟了格点原子扰动对一维局域模的影响.给出了不同扰动参数σ下，孤子和极化子中各个局域模的变化情况.计算发现，由于孤子g₁模的钉扎效应，扰动后，弱模g₄定域性会得到加强，还会产生两个新定域模g′₁和g′₂，它们与相应的g₁和g₂模有相同的节点和宇称 ；极化子的g₇模在畸变较大时将 关键词： 扰动 局域模 聚合物     

Rh XⅢ—Cd XVI离子4s24p3—4s4p4能级与跃迁的理论计算

用HFR（Hartree-Fock with relativistic corrections）方法对Rb V—Cd XVI离子4s²4p³和4s4p⁴组态能级结构做了全面系统的理论计算研究. 通过分析能级结构参数的HFR理论计算值与基于实验能级拟合得到的计算值之比值随着原子序数Z_c变化的规律,运用广义拟合外推方法预言了这些离子能级结构参数. 由此进一步计算了Rh XⅢ,Pd XIV,Ag XV和Cd XVI离子4s²4p³（⁴S_3/2,²P_1/2,3/2,²D_3/2,5/2）和4s4p⁴（⁴P_1/2,3/2,5/2,²P_1/2,3/2,²D_3/2,5/2,²S_1/2）组态能级以及电偶极跃迁波长与振子强度. 研究表明,对于4s²4p³组态,单组态近似可以得到较满意的结果;而对于4s4p⁴组态,只有在考虑了4s²4p²4d的组态相互作用效应时,计算结果的准确性才能明显得到提高. 同时,本文还运用全相对论grasp2K-DEV程序包计算了Rh XⅢ—Cd XVI离子组态能级. 对于Rh XⅢ离子4s²4p³（²P_1/2）,Pd XIV离子4s²4p³（⁴S_3/2,²P_1/2,3/2,²D_3/2,5/2）和4s4p⁴（²P_1/2,3/2,²D_3/2,5/2,²S_1/2）,能级均无实验值;对于Ag XV和Cd XVI离子,截至目前还没实验能级数据,没有实验能级值的所有数据均仅来自本文的计算数值. 本文计算结果与已有实验值吻合得很好.     

三角畸变立方晶场中d2离子的吸收光谱

用不可约张量方法,由广义Wigner-Eckart定理得出两个推论及有关结果。对三角畸变立方晶场中的d²离子,提出了从统一模型出发,计入V_c及(V_tr+H_s)产生的所有可能的相互作用,全面处理光谱与D,g_‖,g_⊥问题的有效方法。应用于钒刚玉,通过全面拟合光谱与D,g_‖,g_⊥实验值,得到的结果与实验值满意地符合。对所用的模型、方法等问 关键词：     

热不敏感腔的解与特征

本文发展了变换圆图解处理方法,并运用它求得了热不敏感腔的一般解:σ₁圆与π_f圆相切,清晰地阐明了它的主要特征;同时,澄清了有关它的特证的若干不确切的看法,进而,还求得了最佳热不敏感腔的特别解:g₁^*g₂^*=1/2;L₂=0或L₂=R₂。 关键词：     

Half-lives of the Tz=1/2 series nuclei, 81Zr and 85Mo

Excited states with spin larger than 5 were newly established in the ¹³²Cs nucleus via the ¹²⁴Sn(¹¹B,3n) reaction. Rotational bands built on the νh_11/2 ? πd_5/2, νh_11/2 ? πg_7/2 and νh_11/2 ? πh_11/2 configurations were observed up to spin I ～ 16. The νh_11/2 ? πh_11/2 band shows inverted signature splitting below I < 14. A dipole band was firstly observed in doubly odd Cs nuclei.     

Shape change and shape coexistence in134Pr

The band structure of doubly odd nucleus¹³⁴Pr has been studied by means of the reaction¹¹⁹Sn(¹⁹F,4n) at 87 MeV bombarding energy. Rotational bands built on πh_11/2?vh_11/2 and πh_7/2?vh_11/2 configurations has been observed. A band consisting of quadrupole transitions, probably involving the vi_13/2[600]1/2⁺ orbital was also weakly populated.     

Observation of band structures in the odd-odd nucleus126La

The odd-odd nucleus¹²⁶La has been studied in the reactions¹¹¹Cd(¹⁹F,4n) and⁹³Nb(³⁷Cl,p3n). Three band structures have been identified, two of them having both signature members and ΔI=1 character. These are proposed, respectively, to have πh_11/2 ? νh_11/2 and πh_11/2 ? νg_7/2 configurations and tentative 4⁺ and 3^? band heads.     

Quasiparticle structures in118Te

The structure of¹¹⁸Te has been investigated following the¹¹⁰Pd(¹³C,5n) reaction using gamma-ray spectroscopic techniques and a substantially extended level scheme is proposed. A negative parity quasirotational band based on πg_7/2h_11/2 configuration has been established upto J^π=19. The level structure, above the fully aligned πg²7/2?vh²11/2 J^π=16⁺ yrast state, is found to evolve into several non-collective states.     

Rotational structures in the 125Cs nucleus

The collective band structures of the ¹²⁵Cs nucleus have been investigated by in-beam γ-ray spectroscopic techniques following the ¹¹⁰Pd ( ¹⁹F, 4n) reaction at 75MeV. The previously known level scheme, with rotational bands built on πg_7/2, πg_9/2 and πh_11/2 orbitals, has been extended and evolves into bands involving rotationally aligned ν(h_11/2)² and π(h_11/2)² quasiparticles. A strongly coupled band has been reassigned a high-K πh_11/2 ⊗ νg_7/2 ⊗ νh_11/2 three-quasiparticle configuration and a new side band likely to be its chiral partner has been identified. Configurations assigned to various bands are discussed in the framework of Principal/Tilted Axis Cranking (PAC/TAC) model calculations.     

High-spin states in148Tb

High spin states of¹¹⁷Xe have been investigated by means of in-beam γ-ray spectroscopy using the reaction⁹²Mo(²⁸Si, 2pn) at beam energies of 100 to 120 MeV. The previously known νh_11/2 bands are confirmed and the νg_7/2 favored-signature band is extended up to 47/2⁺, in which two band crossings are observed at ?ω=0.33 and 0.44 MeV, respectively. Two new positive-parity bands have been established, one of which is most likely the νg_7/2 unfavored-signature band. A new transition cascade with irregular level spacings is also observed.     

Collective properties of129Cs

High-spin properties of¹²⁹Cs have been investigated following¹¹⁶Cd(¹⁸O, p4nγ) and¹²²Sn(¹¹B, 4nγ) reactions. Rotational bands built on h_11/2,g_7/2, and d_5/2 singleproton states were observed. At higher spins, band-crossings attributed to the alignment of h_11/2 neutrons were observed. A comparison with total Routhian cranking calculations support this interpretation.     

Rotational bands in the doubly odd 130Cs nucleus

The band structures built on the 5^- isomeric state ( T _1/2 = 3.46 m) in the doubly odd ¹³⁰Cs nucleus have been established up to I = 24? via the ¹²⁴Sn(¹¹B, 5n)¹³⁰Cs reaction. The previously observed bands based on the πh _11/2⊗νh _11/2, πg _7/2⊗νh _11/2 and πd _5/2⊗νh _11/2 configurations and a positive-parity side band with multiple connections to the α = 0 signature partner of the yrast πh _11/2⊗νh _11/2 band have been extended to higher spins. A new band based on the πh _11/2⊗νg _7/2 configuration is observed. The yrast πh _11/2⊗νh _11/2 band exhibits anomalous signature splitting whose magnitude decreases up to spin 15 and then increases without restoring the normal signature splitting. Received: 20 February 2001 / Accepted: 9 May 2001     

High spin structure of 117I

High-spin states in ¹¹⁷I have been studied via the ¹⁰³Rh(¹⁸O, 4n) reaction at a beam energy of 85 MeV. Many deformed rotational bands built on the proton h_11/2, g_7/2, and g_9/2 orbitals have been identified. Among them, an unfavoured rotational band and a quasi-gamma band based on the h_11/2 state have been newly observed. Moreover, positive-parity states above I^π= 35/2⁺ reported in the previous work have been rearranged. Several energetically favoured states have been assigned to noncollective oblate states based on various quasiparticle configurations with β₂≈ 0.18–0.19 and γ= 60°. Received: 1 March 1999     

Rotational structures in 123Cs

High-spin states in ¹²³Cs, populated via the ¹⁰⁰Mo ( ²⁸Si, p4n) fusion-evaporation reaction at E _lab = 130 MeV, have been investigated employing in-beam γ-ray spectroscopic techniques. Rotational bands, built on πg _7/2, πg _9/2 and the unique-parity πh _11/2 orbitals, have been extended and evolve into bands involving rotationally aligned ν(h _11/2)² and π(h _11/2)² quasiparticles. A three-quasiparticle band based on the high-K πh _11/2 ⊗ νg _7/2 ⊗ νh _11/2 configuration has also been observed. Total Routhian Surface (TRS) calculations have been used to predict the nuclear shape parameters ( β₂, β₄, γ) for the various assigned configurations. The assigned configurations have been discussed in the framework of a microscopic theory based on the deformed Hartree-Fock (HF) and angular-momentum projection techniques.