16O＋24Mg反应全熔合激发函数的类共振结构

本工作用位置灵敏的△Ｅ－Ｅ望远镜系统，入射能量长为１．０ＭｅＶ，测量了５５－９０ＭｅＶ１６Ｏ＋２４Ｍｇ反应全熔全激发函数，实验结果表明，这个反应的全熔合激发函数不是平滑的，存在着宽结构。峰位在ＥＣＭ＝３４．２，３７．８，４０．６，４３．８和４６．６ＭｅＶ。当ＥＣＭ＞４８ＭｅＶ时。激发函数的结构消失了。     

FeO+催化N2O与CO反应的密度泛函理论研究

本文采用密度泛函理论DFT-B3LYP方法6-311+G(2d) 的基组, 计算研究了气相中六重态和四重态FeO+离子催化N2O和CO生成N2和 CO2反应的微观机理, 通过计算两种重态金属离子亲氧性（OA）, 从热力学方面说明了主题反应的可行性。分析反应过程的热力学性质和动力学因素得到FeO+与N2O复合生成反应复合物, 之后继续与CO复合成中间体是能量有利反应路径,所得结果与实验观测相符.     

FeO~+催化N_2O与CO反应的密度泛函理论研究

本文采用密度泛函理论DFT-B3LYP方法6-311+G(2d)的基组,计算研究了气相中六重态和四重态FeO+离子催化N2O和CO生成N2和CO2反应的微观机理,通过计算两种重态金属离子亲氧性(OA),从热力学方面说明了主题反应的可行性.分析反应过程的热力学性质和动力学因素得到FeO+与N2O复合生成反应复合物,之后继续与CO复合成中间体是能量有利反应路径,所得结果与实验观测相符.     

恒星氦燃烧关键反应12C(α,γ)16O天体物理S因子及其反应率

恒星氦燃烧阶段3α反应和12C（α,γ）16O反应相互竞争,两者的反应率共同决定了氦燃烧结束后12C与16O的丰度比,该比值是大质量恒星后继演化以及伴随的元素核合成过程的初始条件。目前,氦燃烧12C（α,γ）16O反应起始T₉=0.2处,天体物理模型要求的反应率的精确度要低于10%,然而尚未有实验或理论给出满足要求的结果。最为直接和可靠地获取12C（α,γ）16O反应率的方法,就是尽可能往低能区测量其天体物理S因子,然后通过理论外推到感兴趣的能区。为此基于经典的R-矩阵理论,建立了适用于低能核反应的多道、多能级的约化R-矩阵理论来拟合几乎所有可用的16O系统的实验数据。配合使用协方差统计和误差传播理论,拟合外推得到了客观的、内部自恰的和唯一性好的12C（α,γ）16O反应天体物理S因子。总的外推S因子STOT（0.3 MeV）=162.7±7.3 keV·b,理论上首次给出达到恒星演化与元素核合成模型的最低要求的S因子。基于计算给出的全能区的S因子,数值积分给出了温度位于0.04 6 T₉ 6 10的12C（α,γ）16O天体物理反应率。在T₉=0.2处,推荐的反应率为（7.83 ±0.35）×10-15 cm3mol-1s-1。During stellar helium burning, the rates of 3α and the 12C(α,γ)16O reaction, in competition with one another, determine the relative abundances of 12C and 16O in a massive star. The abundance ratio is the beginning condition of the following nucleosynthesis and star evolution of massive stars, which are extremely sensitive to the rate of 12C(α,γ)16O reaction at T₉=0.2. The most direct and trustworthy way to obtain the reaction rate of the 12C(α,γ)16O reaction is to measure the S factor for that reaction to as low energy as possible, and to extrapolate to energies of astrophysical interest. Based on a new multilevel and multichannel reduced R-matrix theory for applications in nuclear astrophysics, we have obtained an accurate and self-consistent astrophysical S factor of 12C(α,γ)16O, by a global fitting for almost all available experimental data of 16O system, with the coordination of covariance statistics and error-propagation theory. The extrapolated S factor of 12C(α,γ)16O was obtained with a recommended value STOT (0.3 MeV)=162.7±7.3 keV·b. And the reaction rates of 12C(α,γ)16O for stellar temperatures between 0.04 6 T₉ 6 10 are provided. At T₉=0.2, the reaction rate is (7.83 ±0.35)×10-15 cm3mol-1s-1, where stellar helium burning occurs.     

气相中2Sr＋, 2Ba＋介入N2O与H2反应的理论研究

本文运用密度泛函理论DFT-UB3LYP方法, 对2Sr+、2Ba+采用相对论校正赝势基组SDD, 对N、O、H采用6-311+G(2d,p)基组, 计算研究了气相中碱土金属离子2Sr+、2Ba+介入N2O (1∑+) 和 H2 (1∑+g)反应的微观机理, 优化了二重态势能面上各反应物、中间体和过渡态的构型特征, 用频率分析方法和内禀反应坐标方法(IRC)对过渡态进行了验证. 运用Kozuch撰写的能量跨度模型(Energetic Span Model, δE),确定了决定循环反应速率的决速过渡态(TDTS)和决速中间体(TDI), 并利用转化频率(Turnover Frequency,TOF)评估了催化性能. 结果表明：从热力学性质分析2Sr+、2Ba+离子对N2O (1∑+) 和 H2 (1∑+g)反应很好的催化作用,可得到目标产物N2 (1∑+g) 和 H2O (1A1), 却从动力学性质分析主要反应产物为N2、SrOH+ (BaOH+)和H, 最终动力学因素在主题反应中起决定性作用,以上结论与实验观测结果相符.     

气相中2Ca＋介入N2O与CO, N2O与H2反应的计算研究

本文采用密度泛函理论DFT-UB3LYP方法, 在6-311+G(2d, p)的基组下, 计算研究了气相中Ca+离子介入N2O (1∑+)和CO (1∑+) 与N2O (1∑+) 和 H2 (1∑+g)反应的微观机理. 报道了二重态势能面上各反应物、中间体和过渡态的构型特征及能量, 并用频率分析和内禀反应坐标（IRC）方法对过渡态进行了验证. 计算结果表明,金属离子参与N2O和CO与N2O和H2的反应都分两步进行, 其中Ca+离子对反应N2O (X1∑+) + CO (1∑+)生成N2 (X1∑+g) + CO2 (1∑+g)比较Fe+, Ir+, Pt+等的金属离子有良好的催化作用, 而对反应N2O (X1∑+) + H2 (1∑+g) → N2 (1∑+g) + H2O (1A1) 催化作用不是很好,N2、CaOH+和H是该反应的主要产物,与实验观测结果相符, 并通过对金属离子亲氧性（OA）的计算, 从热力学方面进一步说明主题反应的可行性.     

气相中2Ca＋介入N2O与CO, N2O与H2反应的计算研究

本文采用密度泛函理论DFT-UB3LYP方法, 在6-311+G(2d, p)的基组下, 计算研究了气相中Ca+离子介入N2O (1∑+)和CO (1∑+) 与N2O (1∑+) 和 H2 (1∑+g)反应的微观机理. 报道了二重态势能面上各反应物、中间体和过渡态的构型特征及能量, 并用频率分析和内禀反应坐标（IRC）方法对过渡态进行了验证. 计算结果表明,金属离子参与N2O和CO与N2O和H2的反应都分两步进行, 其中Ca+离子对反应N2O (X1∑+) + CO (1∑+)生成N2 (X1∑+g) + CO2 (1∑+g)比较Fe+, Ir+, Pt+等的金属离子有良好的催化作用, 而对反应N2O (X1∑+) + H2 (1∑+g) → N2 (1∑+g) + H2O (1A1) 催化作用不是很好,N2、CaOH+和H是该反应的主要产物,与实验观测结果相符, 并通过对金属离子亲氧性（OA）的计算, 从热力学方面进一步说明主题反应的可行性.     

Coupled channel description of O+Nd scattering around the Coulomb barrier using a complex microscopic potential

Angular distributions of elastic scattering and inelastic scattering from 2⁺₁ state are measured for ¹⁶O+^142,144,146Nd systems at several energies in the vicinity of the Coulomb barrier. The angular distributions are systematically analyzed in coupled channel framework. Renormalized double folded real optical and coupling potentials with DDM3Y interaction have been used in the calculation. Relevant nuclear densities needed to generate the potentials are derived from shell model wavefunctions. A truncated shell model calculation has been performed and the calculated energy levels are compared with the experimental ones. To simulate the absorption, a ‘hybrid’ approach is adopted. The contribution to the imaginary potential of couplings to the inelastic channels, other than the 2⁺₁ target excitation channel, is calculated in the Feshbach formalism. This calculated imaginary potential along with a short ranged volume Woods–Saxon potential to simulate the absorption in fusion channel reproduces the angular distributions for ¹⁶O+¹⁴⁶Nd quite well. But for ¹⁶O+^142,144Nd systems additional surface absorption is found to be necessary to fit the angular distribution data. The variations of this additional absorption term with incident energy and the mass of the target are explored.     

用SAC-CI方法研究Si(CH3)2O双自由基的基态、激发态、阳离子态和阴离子态

采用Nakatsuji提出的对称匹配耦合簇相互作用(SAC-CI)方法,计算了Si(CH3)2O双自由基分子的基态,单重三重激发态,阳离子二重态和阴离子二重态的激发能,光电子谱,电离能等.结果表明,SAC-CI方法比TDDFT有明显优势.