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<正>The quasi-classical trajectory(QCT) method based on the extended London-Eyring-Polanyi-Sato potential energy surface is used to investigate the product vibrational distribution,angular distribution and angle-resolved kinetic distribution of the reaction Ba+C3H7Br→BaBr+C3H7 at 2.58 kcal/mol.The calculated results show that the product BaBr vibrational distribution is quite hot,the vibrational population peaks are located at v = 12,and the angular product distribution tends to backward scattering.The calculated angle-resolved kinetic distribution shows that the kinetic distribution is obviously related to angle.The QCT results are always qualitatively acceptable and sometimes even quantitatively. 相似文献
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The quasi-classical trajectory (QCT) method based on extended the London-Eyring-Polanyi-Sato potential energy surface is used to investigate the product vibrational distribution, angular distribution and angle resolved kinetic distribution of the reaction Ba+C3H7 Br→ BaBr+C3H7 at 2.58 kcal/mol. The calculated results show that the product BaBr vibrational distribution is quite hot, the vibrational population peaks are located at ν= 12, and the angular product distribution tends to backward scattering. The calculated angle resolved kinetic distribution shows that the kinetic distribution is obviously related to angle. The QCT results are always qualitatively acceptable and sometimes even quantitatively. 相似文献
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采用多组态准简并微扰理论对旋轨耦合作用下HF+离子的基态X2Πi和第一激发态A2Σ+的性质进行了研究,得到了电子态X2Π3/2和2Π1/2的垂直跃迁能v[2Π1/2(v=0)→X2Π3/2(v=0)]=285.176 cm-1,以及电子态X2Π3/2和2Π1/2的势能曲线;采用Murrell-Sorbie函数和最小二乘法拟合得到了这两个分裂电子态的解析势能函数;并在此基础上推导出了电子态X2Π3/2,2Π1/2和A2Σ+的光谱常数,而且首次给出了分裂电子态X2Π3/2和2Π1/2的解析势能函数和光谱数据. 相似文献
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High adsorption and separation performance ofCO2 over N2 in azo-based (N=N) pillar[6]arene supramolecular organic frameworks 下载免费PDF全文
Yong-Chao Jiang 《中国物理 B》2021,30(11):118105-118105
Azo-based pillar[6]arene supramolecular organic frameworks are reported for CO2 and N2 adsorption and separation by density functional theory and grand canonical Monte-Carlo simulation. Azo-based pillar[6]arene provides suitable environment for CO2 adsorption and selectivity. The adsorption and selectivity results show that introducing azo groups can effectively improve CO2 adsorption and selectivity over N2, and both CO2 adsorption and CO2 selectivity over N2 follow the sequence pillar[6]arene_N4 > pillar[6]arene_N2 > pillar[6]arene. Pillar[6]arene_N4 exhibits CO2 adsorption capacity of ~ 1.36 mmol/g, and superior selectivity of CO2 over N2 of ~ 116.75 with equal molar fraction at 1 bar (1 bar=105 Pa) and 298 K. Interaction analysis confirms that both the Coulomb and van der Waals interactions between CO2 with pillar[6]arene frameworks are greater than that of N2. The stronger affinity of CO2 with pillar[6]arene_N4 than other structures and the larger isosteric heat differences between CO2 and N2 rendered pillar[6]arene_N4 to present the high CO2 adsorption capacity and high CO2 selectivity over N2. Our results highlight the potential of azo-functionalization as an excellent means to improve pillar[6]arene for CO2 capture and separation. 相似文献
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