Assessment of delocalized and localized molecular orbitals through electron momentum spectroscopy

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

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.

Keywords: electron momentum spectroscopy delocalized molecular orbital localized molecular orbital

Received: 28 October 2013
Revised: 08 December 2013
Accepted manuscript online:

PACS:	34.80.Gs	(Molecular excitation and ionization)
	31.15.aj	(Relativistic corrections, spin-orbit effects, fine structure; hyperfine structure)

Fund: Project supported by the National Natural Science Foundation of China (Grant No. 11174175) and the Tsinghua University Initiative Scientific Research Program, China.

Corresponding Authors: Ning Chuan-Gang
E-mail: ningcg@tsinghua.edu.cn

Cite this article:

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 2014 Chin. Phys. B 23 063403

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