Assessment of delocalized and localized molecular orbitals through electron momentum spectroscopy

doi:10.1088/1674-1056/23/6/063403

中国物理B ›› 2014, Vol. 23 ›› Issue (6): 63403-063403.doi: 10.1088/1674-1056/23/6/063403

• ATOMIC AND MOLECULAR PHYSICS • 上一篇下一篇

Assessment of delocalized and localized molecular orbitals through electron momentum spectroscopy

刘源^a, 张凌峰^a, 宁传刚^{a b}

a Department of Physics, State Key Laboratory of Low-Dimensional Quantum Physics, Tsinghua University, Beijing 100084, China;
b Collaborative Innovation Center of Quantum Matter, Beijing, China

收稿日期:2013-10-28 修回日期:2013-12-08 出版日期:2014-06-15 发布日期:2014-06-15
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 11174175) and the Tsinghua University Initiative Scientific Research Program, China.

Assessment of delocalized and localized molecular orbitals through electron momentum spectroscopy

Liu Yuan (刘源)^a, Cheung Ling-Fung (张凌峰)^a, Ning Chuan-Gang (宁传刚)^{a b}

a Department of Physics, State Key Laboratory of Low-Dimensional Quantum Physics, Tsinghua University, Beijing 100084, China;
b Collaborative Innovation Center of Quantum Matter, Beijing, China

Received:2013-10-28 Revised:2013-12-08 Online:2014-06-15 Published:2014-06-15
Contact: Ning Chuan-Gang E-mail:ningcg@tsinghua.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 11174175) and the Tsinghua University Initiative Scientific Research Program, China.

摘要/Abstract

摘要： Recently, there was a hot controversy about the concept of localized orbitals, which was triggered by Grushow's work titled "Is it time to retire the hybrid atomic orbital?" [J. Chem. Educ. 88, 860 (2011)]. To clarify the issue, we assess the delocalized and localized molecular orbitals from an experimental view using electron momentum spectroscopy. The delocalized and localized molecular orbitals based on various theoretical models for CH₄, NH₃, and H₂O are compared with the experimental momentum distributions. Our results show that the delocalized molecular orbitals rather than the localized ones can give a direct interpretation of the experimental (e, 2e) results.

关键词: electron momentum spectroscopy, delocalized molecular orbital, localized molecular orbital

Abstract: Recently, there was a hot controversy about the concept of localized orbitals, which was triggered by Grushow's work titled "Is it time to retire the hybrid atomic orbital?" [J. Chem. Educ. 88, 860 (2011)]. To clarify the issue, we assess the delocalized and localized molecular orbitals from an experimental view using electron momentum spectroscopy. The delocalized and localized molecular orbitals based on various theoretical models for CH₄, NH₃, and H₂O are compared with the experimental momentum distributions. Our results show that the delocalized molecular orbitals rather than the localized ones can give a direct interpretation of the experimental (e, 2e) results.

Key words: electron momentum spectroscopy, delocalized molecular orbital, localized molecular orbital

中图分类号: (Molecular excitation and ionization)

34.80.Gs

31.15.aj (Relativistic corrections, spin-orbit effects, fine structure; hyperfine structure)

刘源, 张凌峰, 宁传刚. Assessment of delocalized and localized molecular orbitals through electron momentum spectroscopy[J]. 中国物理B, 2014, 23(6): 63403-063403.

Liu Yuan (刘源), Cheung Ling-Fung (张凌峰), Ning Chuan-Gang (宁传刚). Assessment of delocalized and localized molecular orbitals through electron momentum spectroscopy[J]. Chin. Phys. B, 2014, 23(6): 63403-063403.

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Assessment of delocalized and localized molecular orbitals through electron momentum spectroscopy

Assessment of delocalized and localized molecular orbitals through electron momentum spectroscopy

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