Electron momentum spectroscopy of NF3

doi:10.1088/1674-1056/23/11/113403

Abstract

The electronic structure of nitrogen trifluoride was investigated by combining the high-resolution electron momentum spectroscopy with the high-level calculations. The experimental binding energy spectra and the momentum distributions of each orbital were compared with the results of Hartree-Fock, density functional theory (DFT), and symmetry-adapted-cluster configuration-interaction (SAC-CI) methods. SAC-CI and DFT-B3LYP with the aug-cc-pVTZ basis set can well reproduce the binding energy spectra and the observed momentum distributions of the valence orbitals except 1a₂ and 4e orbitals. It was found that the calculated momentum distributions using DFT-B3LYP are even better than those using the high-level SAC-CI method.

Keywords: electron momentum spectroscopy Dyson orbital NF₃ symmetry-adapted-cluster configuration-interaction (SAC-CI) method

Received: 18 March 2014
Revised: 06 May 2014
Accepted manuscript online:

PACS:	34.80.Gs	(Molecular excitation and ionization)
	31.15.V-	(Electron correlation calculations for atoms, ions and molecules)

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:

Li Jia-Ming (李嘉明), Miao Yu-Run (苗雨润), Deng Jing-Kang (邓景康), Ning Chuan-Gang (宁传刚) Electron momentum spectroscopy of NF₃ 2014 Chin. Phys. B 23 113403

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Electron momentum spectroscopy of NF₃