NO与C2H2的康普顿轮廓研究

马永朋; 赵小利; 刘亚伟; 徐龙泉; 康旭; 倪冬冬; 闫帅; 朱林繁; 杨科

doi:10.7498/aps.64.153302

摘要

基于第三代同步辐射光源, 在20 keV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.

关键词:

一氧化氮 /
乙炔 /
康普顿散射

Abstract

The Compton profiles of nitric oxide and acetylene molecules have been determined at an incident photon energy of 20 keV. 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.

Keywords:

NO /
C2H2 /
Compton profiles

作者及机构信息

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

基金项目: 国家自然科学基金(批准号: U1332204, 11274291, 11104309, 1320101003)资助的课题.

Authors and contacts

1.
Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201204, China;

2.
Hefei National Laboratory for Physical Sciences at Microscale and Department of Modern Physics, University of Science and Technology of China, Hefei, Anhui 230026, China

Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. U1332204, 11274291, 11104309, 11320101003).

参考文献

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施引文献

[1]	Compton A H 1923 Phys. Rev. 21 483
[2]	Ge Y C 2009 Acta Phys. Soc. 58 5 ( in Chinese)[葛愉成 2009 物理学报 58 5]
[3]	Dumond J W M 1929 Phys. Rev. 33 643
[4]	Eisenberger P 1970 Phys. Rev. A 2 1678
[5]	Eisenberger P, Marra W C 1971 Phys. Rev. L. 27 1413
[6]	Eisenberger P 1972 Phys. Rev. A 5 628
[7]	Eisenberger P 1972 J. Chem. Phys. 56 1207
[8]	Meng X Z, Wang M H, Ren Z M 2010 Acta Phys. Soc. 593( in Chinese)[孟现柱, 王明红, 任忠民 2010 物理学报 59 3 ]
[9]	Xie B P, Zhu L F, Yang K, Zhou B, Hiraoka N, Cai Y Q, Yao Y, Wu C Q, Wang E L, Feng D L 2010 Phys. Rev. A 82 032501
[10]	Zhu L F, Wang L S, Xie B P, Yang K, Hiraoka N, Cai Y Q, Feng D L 2011 J. Phys. B: At., Mol. Opt. Phys. 44 025203
[11]	Kang X, Yang K, Liu Y W, Xu W Q, Hiraoka N, Tsuei K D, Zhang P F, Zhu L F 2012 Phys. Rev. A 86 022509
[12]	Liu Y W, Mei X X, Kang X, Yang K, Xu W Q, Peng Y G, Hiraoka N, Tsuei K D, Zhang P F, Zhu L F 2014 Phys. Rev. A 89 014502
[13]	Peng Y G, Kang X, Yang K, Zhao X L, Liu Y W, Mei X X, Xu W Q, Hiraoka N, Tsuei K D, Zhu L F 2014 Phys. Rev. A 89 032512
[14]	Sakurai H, Ota H, Tsuji N, Sakurai Y 2011 J. Phys. B 44 065001
[15]	Kobayashi K, Itou M, Hosoya T, Tsuji N, Sakurai Y, Sakurai H 2011 J. Phys. B 44 115102
[16]	Milo Gibaldi 1993 J. Clin. Pharmacol. 33 6
[17]	Lundberg K, Field W, David C, Seidl T 1993 J. Chem. Phys. 98 8384
[18]	Eisenberger P, Platzman P M 1970 Phys. Rev. A 2 415
[19]	Frisch M J, Trucks G W, Schlegel H B, Scuseria G E 2003 GAUSSIAN 03 Revision B 04 (Gaussian Inc. 2003)
[20]	Becke A D 1993 J. Chem. Phys. 98 5648
[21]	Lee C, Yang W, Parr R G 1988 Phys. Rev. B 37 785

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