中国物理B ›› 2015, Vol. 24 ›› Issue (3): 33301-033301.doi: 10.1088/1674-1056/24/3/033301

• ATOMIC AND MOLECULAR PHYSICS • 上一篇    下一篇

Compton profile of molecular hydrogen

赵小利a b, 杨科c, 徐龙泉a b, 马永朋c, 闫帅c, 倪冬冬a b, 康旭a b, 刘亚伟a b, 朱林繁a b   

  1. a Hefei National Laboratory for Physical Sciences at Microscale and Department of Modern Physics, University of Science and Technology of China, Hefei 230026, China;
    b Synergetic Innovation Center of Quantum Information and Quantum Physics, University of Science and Technology of China, Hefei 230026, China;
    c Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201204, China
  • 收稿日期:2014-09-01 修回日期:2014-10-23 出版日期:2015-03-05 发布日期:2015-03-05
  • 基金资助:

    Project supported by the National Natural Science Foundation of China (Grant Nos. U1332204, 11274291, and 11104309), the National Basic Research Program of China (Grant No. 2010CB923301), and the Fundamental Research Funds for the Central Universities, China. The experiment was carried out in a beam time approved by Shanghai Synchrotron Radiation Facility (SSRF), China (Proposal Nos. 11sr0210, 12sr0009, and 13SRBL15U15487).

Compton profile of molecular hydrogen

Zhao Xiao-Li (赵小利)a b, Yang Ke (杨科)c, Xu Long-Quan (徐龙泉)a b, Ma Yong-Peng (马永朋)c, Yan Shuai (闫帅)c, Ni Dong-Dong (倪冬冬)a b, Kang Xu (康旭)a b, Liu Ya-Wei (刘亚伟)a b, Zhu Lin-Fan (朱林繁)a b   

  1. a Hefei National Laboratory for Physical Sciences at Microscale and Department of Modern Physics, University of Science and Technology of China, Hefei 230026, China;
    b Synergetic Innovation Center of Quantum Information and Quantum Physics, University of Science and Technology of China, Hefei 230026, China;
    c Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201204, China
  • Received:2014-09-01 Revised:2014-10-23 Online:2015-03-05 Published:2015-03-05
  • Contact: Yang Ke, Zhu Lin-Fan E-mail:yangke@sinap.ac.cn;lfzhu@ustc.edu.cn
  • Supported by:

    Project supported by the National Natural Science Foundation of China (Grant Nos. U1332204, 11274291, and 11104309), the National Basic Research Program of China (Grant No. 2010CB923301), and the Fundamental Research Funds for the Central Universities, China. The experiment was carried out in a beam time approved by Shanghai Synchrotron Radiation Facility (SSRF), China (Proposal Nos. 11sr0210, 12sr0009, and 13SRBL15U15487).

摘要:

The Compton profile of molecular hydrogen has been determined at an incident photon energy of 20 keV based on the third generation synchrotron radiation, and the statistical accuracy of 0.2% is achieved at pz=0. Different theoretical methods, i.e., the density functional method, and the Hartree-Fock method, were used to calculate the Compton profiles of hydrogen with different basis sets, and the theoretical calculations are in agreement with the experimental observation in the whole pz region. Compared with the HF calculation, the DFT-B3LYP ones are in better agreement with the present experiment, which indicates the electron correlation effect is very important to describe the wavefunction in the ground state of hydrogen.

关键词: Compton profile, hydrogen molecule, electron correlation

Abstract:

The Compton profile of molecular hydrogen has been determined at an incident photon energy of 20 keV based on the third generation synchrotron radiation, and the statistical accuracy of 0.2% is achieved at pz=0. Different theoretical methods, i.e., the density functional method, and the Hartree-Fock method, were used to calculate the Compton profiles of hydrogen with different basis sets, and the theoretical calculations are in agreement with the experimental observation in the whole pz region. Compared with the HF calculation, the DFT-B3LYP ones are in better agreement with the present experiment, which indicates the electron correlation effect is very important to describe the wavefunction in the ground state of hydrogen.

Key words: Compton profile, hydrogen molecule, electron correlation

中图分类号:  (X-ray spectra)

  • 33.20.Rm
34.50.Gb (Electronic excitation and ionization of molecules) 33.70.Ca (Oscillator and band strengths, lifetimes, transition moments, and Franck-Condon factors)