Comparison of Dyson, Hartree-Fock, Kohn-Sham, natural, and natural-bond orbitals: electron momentum spectroscopy of CH4

28th International Conference on Photonic, Electronic and Atomic Collisions

Ning, Chuangang^1 ; Miao, Yurun^1 ; Deng, Jingkang^1 ; Zhu, Jingsheng^1

Department of Physics, Tsinghua University, Beijing

100084, China^1

关键词: Electron momentum distribution;    Electron momentum spectroscopy;    Hartree-fock;    Kohn shams;    Natural bond orbital;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/488/5/052026/pdf
DOI  :  10.1088/1742-6596/488/5/052026

来源: IOP

【 摘 要 】

The Dyson, Hartree-Fock, Kohn-Sham, natural, and natural-bond orbitals of methane (CH4) were compared with the experimental electron momentum distributions. The Dyson, Hartree-Fock, Kohn-Sham theories can present a direct concise interpretation and well reproduce the experimental results, but the natural-bond orbital cannot.