关于召开西北地区计算物理学术会议的通知（第一轮）

中国计算物理学会陕西分会理事会拟于2004年8月下旬在银川市举办“西北地区计算物理学术会”。会议由中国计算物理学会陕西分会主办，西北核技术研究所承办，宁夏大学数学计算机学院协办．现将征文等有关事宜通知如下．     

Cl/HN3/I2全气相化学激光体系的化学动力学模拟计算

 对Cl/HN₃/I₂产生NCl(a)/I激光的过程进行了化学动力学计算，主要考察了Cl,HN₃和I₂的初始粒子数密度及其配比对小信号增益系数的影响。结果发现,当温度为400K, 初始Cl粒子数密度为1×10¹⁵，1×10¹⁶和1×10¹⁷cm^-3时,小信号增益系数分别达到1.6×10^-4,1.1×10^-3和1.1×10^-2cm^-1，获得最佳小信号增益系数的HN₃和I₂的初始粒子数密度分别为初始Cl粒子数密度的1～2倍和2%～4%。同时，对Cl，HN₃和I₂配比对小信号增益系数和增益持续时间的影响进行了讨论。     

电场作用下反式聚乙炔中孤子输运的数值计算

对于有电场存在下的反式聚乙炔单链中的孤子运动，用SSH模型引入电场项，通过数值计算，对孤子在电场下的运动规律进行了模拟．得到孤子在电场下沿链匀速运动的结论，     

关于召开“全国计算物理高等教育研讨会”通知

根据计算物理学会第五届理事会决定，拟于2004年10月中旬(10月17～19日)在上海复旦大学召开“全国计算物理高等教育研讨会”、本次会议由计算物理学会、复旦大学主办，由计算物理学会上海分会、复旦大学研究生院、复旦大学材料科学系、复旦大学波散射和遥感信息国家教育部重点实验室承办．     

Theoretical Study on the Long-lived Complexes for the Na＋I2 Collision System

For the Na I2 collision system, theoretical study is performed on the QCISD(T) level by using ab initio method. The ab initio potential energy surfaces are got and on them the long-lived complexes are found and optimized. These results verify the crossed molecule beam experimental phenomenon and the detailed geometry structures are given for the first time. The role of the complexes in the reaction path is also described in detail.     

单调全局最优化问题的凸化外逼近算法

单调优化是指目标函数与约束函数均为单调函数的全局优化问题．本文提出一种新的凸化变换方法把单调函数化为凸函数，进而把单调优化问题化为等价的凸极大或凹极小问题，然后采用Hoffman的外逼近方法来求得问题的全局最优解．我们把这种凸化方法同Tuy的Polyblock外逼近方法作了比较，通过数值比较可以看出本文提出的凸化的方法在收敛速度上明显优于Polyblock方法．     

NECESSARY CONDITIONS FOR OPTIMAL CONTROLS OF SEMILINEAR ELLIPTIC VARIATIONAL INEQUALITIES INVOLVING STATE CONSTRAINT

This paper deals with maximum principle for some optimal control problem governed by some elliptic variational inequalities. Some state constraints are discussed. The basic techniques used here are based on those in [1] and a new penalty functional defined in this paper.     

利用珠心算区角活动 发展幼儿的计算能力

以前我们开展珠心算教学较多地采用集体教学或分组教学，取得了一定的效果。但随着我们教育观念的不断更新，面向全体、注意个体差异等教育思想被广大教师所理解和重视．由此，我们更多地关注那些有特殊要求的幼儿。在这样的思想驱使下，我们开始尝试如何利用幼儿园的区角活动进一步延伸和拓展珠心算教学，更好地培养幼儿的综合能力。     

Electron Spin Resonance Studies of Mn^2＋ in Freshwater Snail Shells： Pomacea Canaliculata Lamarck and Fossilized Snail Shell

We study paramagnetic Mn^2 ions present in the nowadays shells of univalve freshwater snails of Pomacea canaliculata lamarck (PCL) and the fossilized freshwater snail (FFS), Viviparus. All these shells are abundant in Thailand. The PCL shells were ground into fine powder. A set of seven samples were then separately annealed for 2 h in air atmosphere at different annealing temperatures while the FFS powder was characterized as-received. The PCL shells mainly consist of aragonite and a fraction of calcite. The heat treatments of the PCL powder samples at temperature higher than 450℃ resulted in an irreversible phase transformation from aragonite to calcite. However, it is found that the FFS shell is mainly made of calcite, with a minor fraction of aragonite. The crystal structure of the high-temperature-annealed PCL samples are quite similar to that of FFS, which indicates that the metamorphosis (aragonite→calcite) in the FFS shell had occurred but was not yet completed, although it had remained under the pressure and temperature of the Earth‘s crusts over millions of years. Our detailed ESR spectral analyses of PCL and FFS show that Mn^2 ions enter the Ca^2 sites during a biomineralization process. Simulated ESR parameters of PCL-500 of Mn^2 at a uniaxial site of calcite are reported. It is surprising to And that the ratio of Mn^2 concentration present in FFS to those in PCL shells evaluated from ESR spectra is as much as 10:1.     

溴分子[^2Π3／2]4d里德堡态的转动谱的计算模拟

对溴分子在６８８００－７２００ｃｍ＾－１范围内的两个被观察到的［＾２Π３／２］４ｄ偶宇称里堡态的转动光谱进行了计算模拟，确定了转动常数，并且证实了原先对实验光谱的传动结构和电子角动量的标识。