NO与C2H2的康普顿轮廓研究  

Investigation of Compton profiles of NO and C_2H_2

作　　者：马永朋 赵小利[2] 刘亚伟[2] 徐龙泉[2] 康旭[2] 倪冬冬[2] 闫帅[1] 朱林繁[2] 杨科[1] 

机构地区：[1]中国科学院上海应用物理研究所,上海201800 [2]合肥微尺度物质科学国家实验室,中国科学技术大学近代物理系,合肥230026

出　　处：《物理学报》2015年第15期76-82,共7页Acta Physica Sinica

基　　金：国家自然科学基金(批准号:U1332204,11274291,11104309,1320101003)资助的课题~~

摘　　要：基于第三代同步辐射光源,在20 ke V的入射X射线能量下测量了NO与C2H2分子的康普顿轮廓.考虑到本次实验结果在pz≈0附近的统计精度达到了0.2%,本文报道的NO和C2H2的康普顿轮廓可以作为严格检验理论的实验基准.除此之外,还分别采用HF方法及密度泛函方法选用不同的基组计算了NO与C2H2康普顿轮廓.通过对比实验结果与理论计算,发现对于NO分子,加入弥散函数基组理论计算结果与实验符合更好,说明NO分子基态的电子分布较为弥散.对于C2H2分子,HF方法理论计算的结果与实验符合较好.The Compton profiles of nitric oxide and acetylene molecules have been determined at an incident photon energy of20 ke V. Compton profile measurements are carried out with the beamline BL15U1 at the Shanghai Synchrotron Radiation Facility（SSRF）. A dedicated gas cell is used, in which diffuse scattering is effectively suppressed. By considering that the statistical accuracy of 0.2% at pz≈ 0 is achieved, the Compton profiles of NO and C2H2 determined in this paper can serve as the experimental benchmark data. Furthermore, the density functional theory（DFT） and HF calculation for different basis sets are used to calculate the Compton profiles of nitric oxide and acetylene. It is found that the DFT calculations with the diffuse basis sets are closer to the experimental results, indicating that the electronic density distribution of nitric oxide is more diffuse. For acetylene, the HF calculation is of better agreement with the experimental result.To better understand Compton profiles, we have compared them with distributions of electron density by theoretical calculation. There are clear correspondences between them： diffuse distribution is related to the localized profile and complex structure in electron density distribution, which also shows a subtle structure in profile. The present Compton profiles of nitric oxide and acetylene molecules achieved by synchrotron radiation are the most accurate up to now, as far as we know.

关 键 词：一氧化氮 乙炔 康普顿散射 

分 类 号：O562[理学—原子与分子物理]