原子—分子离子反应N＋NH^＋（0,0）→N2（v‘j’）＋H^＋的准经典…

用准经典轨法研究原子－原子离子反应Ｎ＋ＮＨ＾＋（０，０）－Ｈ＾＋＋Ｎ２（ｖ＇，ｊ＇）。这是一个放能的无阈能反应，且存在平均振动能随初始平动能升高而线性下降的特点。基于对势能面的分析，成功地解释了反应机理。     

原子—分子离子反应N‘＋NH^＋（0,0）→N＋N’H＋（v‘,j’）的研究

由多体项展式法导出（ＮＮＨ）＾＋分子离子绵势能函数，用准经典轨线法研究了原子－分子离子反应Ｎ′＋ＮＨ＾＋（０，０）→Ｎ＋Ｎ′Ｈ＾＋（ｖ′，ｊ′）。结果表明，该反应为热中性有阈能的直接交换反应，阈能约为４８ｋｃａｌ／ｍｏｌ。依据对势能面的分析合理地解析了反应机理。     

F＋H2（v=0,j=0）→HF（v‘,j’）＋H的动力学研究

应用多体项展式理论方法的势能函数和准经典轨线方法对反应Ｆ＋Ｈ２（ｖ＝０，ｊ＝０）→ＨＦ（ｖ’，ｊ‘）＋Ｈ进行了动力学研究，给出了反应截面σｒ与初始相对平动能ＥＴ的关系，还给出了反应产物ＨＦ分子在各振动，转动态的布居数。并研究了初始平动能的选取与提高泛频激光的功率的关系。     

M／M（100）体系（M＝Li，Na，K，Rb，Cs）的吸附与表面扩散的势能函数研究

利用碱金属原子晶体性质导出的经验势能函数，研究了碱金属原子在其固体（１００）表面的吸附与自扩散性质。结果发现表面吸附原子的束缚能小子体相原子的束缚能，而吸附高度且大于晶格常数的一半；自扩散的能垒分别为０．４２（Ｌｉ），０．３０（Ｎａ），０．２６（Ｋ），０．２４（Ｒｂ）和０．２３ｅＶ（Ｃｓ）。     

F＋H2（v＝0，j＝0）→HF（v′，j′）＋H的动力学研究

应用多体项展式理论方法的势能函数和准经典轨线方法对反应Ｆ＋Ｈ２（ｖ＝０，ｊ＝０）→ＨＦ（ｖ′，ｊ′）＋Ｈ进行了动力学研究，给出了反应截面σｒ与初始相对平动能ＥＴ的关系，还给出了反应产物ＨＦ分子在各振动、转动态的布居数。并研究了初始平动能的选取与提高泛频激光的功率的关系。     

束—气条件下He（2^3S）＋CH2Cl2碰撞传能反应的动力学研究

本文在束－气条件下研究了亚稳态原子Ｈｅ（２＾３Ｓ）与ＣＨ２Ｃｌ２间的传能反应，测得了由该反应产生的ＣＨ（Ａ＾２△－Ｘ＾２П），ＣＨ（Ｂ＾２∑＾－Ｘ＾２П）ＣＨ（Ｃ＾２∑＾＋－Ｘ＾２П）和Ｈ原子（Ｂａｌｍｅｒ系）的化学发光光谱。通过对ＣＨ（Ａ，Ｂ）的光谱进行计算机模拟，推测出初手的ＣＨ（Ａ＾２△，ｖ＾１＝０－２）态振动分布为Ｎｏ：Ｎ１：Ｎ２＝１００：４０±５：１９±２，ＣＨ（Ａ＾２△，ｖ＾１＝０－０     

Pr￣（3＋）在SBN晶体中的发光特性

通过测量Ｐｒ：ＳＢＮ晶体的吸收光谱和荧光光谱来确定Ｐｒ￣（３＋）在ＳＢＮ晶体中的能级位置。由于Ｐｒ￣（３＋）离子占据晶体中的不同格位而引起荧光带呈现双峰结构。测量荧光寿命随温度的变化关系，表明Ｐｒ￣（３＋）在ＳＢＮ晶体中￣３Ｐ＿０态的无辐射弛豫主要是￣３Ｐ＿０→￣１Ｄ＿２多声子弛豫过程。     

NO2体系的分子动力学研究（二）

基于多体展式方法所导出的ＮＯ２（Ｘ２Ａ１）的分析势能函数［１］，用准经典的Ｍｏｎｔｅ－Ｃａｒｌｏ轨迹法研究了Ｏ（３Ｐｇ）＋ＮＯ（Ｘ２ＩＩ）和Ｎ（３Ｄｕ）＋Ｏ２（Ｘ３∑－ｇ）的原子与分子反应动力学。研究结果指出，反应Ｏ（３Ｐｇ）＋ＮＯ（Ｘ３ＩＩ）→ＮＯ２（Ｘ２Ａ１）的阈能值约为２ｋｃａｌ／ｍｏｌ，而反应Ｎ（２Ｄｕ）＋Ｏ２（Ｘ３∑－ｇ）→ＮＯ（Ｘ３ＩＩ）＋Ｏ（３Ｐｇ）是无阈能的。对后者，随初始平动能的增加，反应产物的向前散射减少，在１６０ｋｃａｌ／ｍｏｌ时达到极小，之后又缓慢增加。     

He（2^3S）与N2O（X）Penning电离中的N2O^＋（A^2Σ^＋）生成速率及相…

在分子束条件下测量了Ｈｅ（２＾３Ｓ）＋Ｎ２Ｏ（Ｘ）→Ｎ２Ｏ＾＋（Ａ＾２Σ＾＋）＋Ｈｅ（＾１Ｓｏ）＋ｅ＾－反应的Ｐｅｎｎｉｎｇ电离光学光谱，求得了Ｎ２Ｏ＾＋（Ａ＾２Σ＾＋）态的初生态相对振动布居。以Ｈｅ（２＾３Ｓ）＋Ｎ２（Ｘ）→Ｎ＾＋２（Ｂ＾２Σ＾＋ｕ）＋Ｈｅ（＾１Ｓｏ）＋ｅ＾－为参考反应，测量了Ｈｅ（２＾３Ｓ）＋ＢＮ２Ｏ＾＋（Ａ＾２Σ＾＋）＋Ｈｅ（＾１Ｓｏ）＋ｅ＾－反应的速率常数ＫＮ２Ｏ＾＋（Ａ）     

N（4Su）＋CH）（a^4Σ^—）体系的分子反应动力学研究

用轨线法对Ｎ（＾４Ｓｕ）＋ＣＨ（０,０）→ＣＮ（ｖ＇,Ｊ＾＇）＋Ｈ（Ｓｇ）和Ｎ（＾４Ｓｕ）＋ＣＨ（０,０）→ＮＨ（ｖ＇,Ｊ＇）＋Ｃ（＾３Ｐｇ）反应进行计算,研究了上反应的阈能、反应截面、产物散射分析和微观反应机理。     

Insights into the Maillard reaction. The mechanism of Schiff's base formation from the reaction force perspective

Schiff's base formation of the Maillard reaction is described from a theoretical viewpoint. The double proton transfer reaction was investigated within the frame of reaction force analysis in which global and local electronic properties were monitored within reaction regions defined along the reaction coordinate. Calculations based on density functional theory show that Schiff's base formation in the Maillard reaction occurs through an asynchronous double proton transfer, the second proton transfer being the determinant step of the reaction.     

Radiative lifetimes for the A2Σ+ (v′ = 0–7) and D2Σ+ (v′ = 0–5) Rydberg states of NO

Intensities for the γ(A²Σ⁺?→?X²Π), ε(D²Σ⁺?→?X²Π) and (D²Σ⁺?→?A²Σ⁺) bands for NO have been calculated using the Molecular Quantum Defect Orbital (MQDO) methodology. Radiative lifetimes for the A²Σ⁺ and D²Σ⁺ vibrational Rydberg states have also been determined. The present results are in excellent accord with measurements available in the literature. Additionally, predictions for a number of unknown intensities and radiative lifetimes are made, given their potential usefulness.     

CO2 production in the bromate‐1,4‐cyclohexanedione oscillatory reaction

NMR and GC/MS spectroscopy of the organic extracts of the oscillatory bromate‐1,4‐cyclohexanedione reaction illustrate the presence of ring‐opening products 5‐(dibromomethylene)‐2(5H)‐furanone, (E)‐5,5,5‐tribromo‐4‐oxo‐2‐pentenoic acid, and dibromoacetic acid, particularly at elevated temperatures. The loss of a carbon atom from the six‐membered ring after ring opening led to gas formation and such a process became more vigorous at >60 °C, with the direct observation of bubbles in a stirred batch reactor. Gravimetric experiments confirm that the amount of carbon dioxide gas produced increases rapidly with reaction temperature. Parallel experiments suggest that the ring‐opening process involves the oxidation of brominated benzoquinones by bromate. Copyright © 2010 John Wiley & Sons, Ltd.     

A statistical model for predicting thermal chemical reaction rate

A simple model based on the statistics of individual atoms [Europhys. Lett. 94 40002 （2011）] or molecules [Chin. Phys. Lett. 29 080504 （2012）] was used to predict chemical reaction rates without empirical parameters, and its physical basis was further investigated both theoretically and via MD simulations. The model was successfully applied to some reactions of extensive experimental data, showing that the model is significantly better than the conventional transition state theory. It is worth noting that the prediction of the model on ab initio level is much easier than the transition state theory or unimolecular RRKM theory.     

Study of the structure of unstable nuclei through the reaction experiments

Along with the development of the radioactive nuclear beam facility, the study of the structure of unstable nuclei has progressed rapidly over the last few decades. Due to the weakly binding property, the structure information of the unstable nuclei comes primarily from the scattering or reaction experiments. Therefore it would be very important to understand clearly the reaction mechanism involved in the experiment. We outlined here the major reaction mechanisms which are adequate to the study of unstable ...     

碳化硅合成反应动力学研究

基于经典轨迹法研究了碳化硅合成反应C(3Pg) SiO(X1∑ ,V=0,1;J=0)→SiC(X1∑ ) O(3Pg)的动力学.该反应存在阈能,反应截面均存在一个极大值和最佳反应能量.当SiO(X1∑ )分别处于V=0、J=0和V=1、J=0状态时,反应阈能分别约为1.2552×103kJ.mol-1和1.1297×103kJ.mol-1,反应截面极大值分别为5.3742×10-3nm2和5.1824×10-3nm2,而最佳初始碰撞能Et(the Optimal InitialCollision Translation Energy)分别为3.3472×103kJ.mol-1和3.7656×103kJ.mol-1.在SiC的最佳产率区(即最佳反应能区),通过反应物的振动激发并不能使SiC产率明显提高,因此基态下SiC合成反应的最佳能区即为该反应的最佳产率区.     

2H-氮杂卓衍生物迁移反应的光谱学特征

氮杂卓化合物存在1H-,2H-,3H-和4H-共4个互变异构体,其中,2H-,3H-系统是最重要的。2H-氮杂卓母体化合物很不稳定,4位存在叔-丁基,并且环上含有丙硫基(PrS-)取代基的2H-氮杂卓,不仅发生H迁移,也能发生PrS-迁移,向较稳定的3H-氮杂卓异构化。以2,7-二甲氧基-4-甲基-2H-氮杂卓为原料,通过与Pr-SH的取代反应,合成7-甲氧基-4-甲基-2-PrS-2H-氮杂卓,并讨论分析产物的 迁移反应。通过IR、¹H NMR、¹³C NMR、MS检测表明,在室温条件下,4位存在甲基的2H-氮杂卓衍生物,选择性地发生 PrS-迁移,生成3H-氮杂卓,而且此异构化反应速度比叔-丁基存在时的情况更快。     

Proton reactions with 17O: (I). Elastic and inelastic scattering reactions

Differential cross sections for the elastic and inelastic scattering of protons by ¹⁷O have been measured at 8.62, 9.45 and 10.5 MeV. Excitation functions at 110° and 140° were measured from 8.5 to 10.5 MeV. The elastic scattering angular distributions were used to find optical model parameters for the scattering. The angular distributions of inelastically scattered protons were analysed using the effective interaction method of Satchler, and also with the microscopic theory of Geramb and Amos.     

An analysis of electrodisintegration of nuclei using E1 virtual radiation spectra evaluated with coulomb distorted waves

Data on the ratio of photodisintegration to electrodisintegration of several nuclei (¹²C, ⁶³Cu, ⁶⁴Zn, ¹⁰⁹Ag, ¹⁸¹Ta and ¹⁹⁷Au) are compared with the theoretical ratios predicted by plane-wave and distorted-wave calculations. The analysis with distorted waves shows that all data are compatible with photoabsorption through dominant E1 transitions, as can be explained by the electric dipole sum rule. This outcome does not agree with published conclusions for high Z using the plane-wave approximation.     

Level structure of V from the Ti(p, nγ)V reaction

Measurements of level positions and decay modes in ⁴⁷V were carried out using the ⁴⁷Ti(p, nγ)⁴⁷V reaction. Spin and mixing ratio assignments are made for levels below 1.8 MeV excitation using a statistical compound nuclear calculation. The level structure of ⁴⁷V is compared with recent theoretical predictions.