Simulating electron momentum spectra of iso-C2H2Cl2：A study of the core electronic structure

doi:10.1088/1674-1056/23/1/013101

摘要/Abstract

摘要： Electron momentum spectroscopy (EMS) has been used for the first time to study core electronic structure of iso-C₂H₂Cl₂. In the present work, the pronounced difference between ionization energies of two C_1s core orbitals (2A₁ and 3A₁) is seen as a chemical shift of 3 eV, which is due to different chemical environments of the related carbon atoms. Both the calculated spherically averaged core electron momentum distributions (MDs) and three-dimensional electron momentum density maps show that these core molecular orbitals (MOs) 2A₁ and 3A₁ exhibit strong atomic orbital characteristics in real and momentum space. However, the core states 2B₂ and 4A₁, which are almost degenerate and related to two equivalent atoms, exhibit notable differences between the momentum and position depictions. In contrast to the position space, the momentum density maps of these two core MOs highlight the interference effects which are due to the nuclear positions. The 2B₂ orbital of iso-C₂H₂Cl₂ is the antisymmetric counterpart of the 4A₁ core orbital in real space. However, it relates to the 4A₁ orbital by an exchange of maxima and minima in momentum space. Due to interference effects between electrons scattered from different atomic centers, modulations with a periodicity of 1.12 a.u. can be seen in the computed momentum densities, which tend to decay with increasing electron momenta. Accordingly, the EMS can not only effectively image the electronic structure of compounds by studying valence orbitals, but also provides direct information on the nature of the nuclear geometry by investigating the core states.

关键词: (e, 2e) reaction, chemical shift, momentum distributions, core orbitals

Abstract: Electron momentum spectroscopy (EMS) has been used for the first time to study core electronic structure of iso-C₂H₂Cl₂. In the present work, the pronounced difference between ionization energies of two C_1s core orbitals (2A₁ and 3A₁) is seen as a chemical shift of 3 eV, which is due to different chemical environments of the related carbon atoms. Both the calculated spherically averaged core electron momentum distributions (MDs) and three-dimensional electron momentum density maps show that these core molecular orbitals (MOs) 2A₁ and 3A₁ exhibit strong atomic orbital characteristics in real and momentum space. However, the core states 2B₂ and 4A₁, which are almost degenerate and related to two equivalent atoms, exhibit notable differences between the momentum and position depictions. In contrast to the position space, the momentum density maps of these two core MOs highlight the interference effects which are due to the nuclear positions. The 2B₂ orbital of iso-C₂H₂Cl₂ is the antisymmetric counterpart of the 4A₁ core orbital in real space. However, it relates to the 4A₁ orbital by an exchange of maxima and minima in momentum space. Due to interference effects between electrons scattered from different atomic centers, modulations with a periodicity of 1.12 a.u. can be seen in the computed momentum densities, which tend to decay with increasing electron momenta. Accordingly, the EMS can not only effectively image the electronic structure of compounds by studying valence orbitals, but also provides direct information on the nature of the nuclear geometry by investigating the core states.

Key words: (e,2e) reaction, chemical shift, momentum distributions, core orbitals

中图分类号: (Calculations and mathematical techniques in atomic and molecular physics)

31.15.-p

31.15.xr (Self-consistent-field methods) 33.15.-e (Properties of molecules)

黄艳茹, 陈明明. Simulating electron momentum spectra of iso-C₂H₂Cl₂：A study of the core electronic structure[J]. Chin. Phys. B, 2014, 23(1): 13101-013101.

Huang Yan-Ru (黄艳茹), Chen Ming-Ming (陈明明). Simulating electron momentum spectra of iso-C₂H₂Cl₂：A study of the core electronic structure[J]. Chin. Phys. B, 2014, 23(1): 13101-013101.

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Simulating electron momentum spectra of iso-C₂H₂Cl₂：A study of the core electronic structure

Simulating electron momentum spectra of iso-C₂H₂Cl₂：A study of the core electronic structure

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