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Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/8002

Title: High resolution electron momentum spectroscopy of the valence orbitals of water
Authors: HAJGATO, Balazs
HUANG, Yanru
Zhang, SF
Liu, K
Luo, ZH
KNIPPENBERG, Stefan
Deng, JK
DELEUZE, Michael
Issue Date: 2008
Publisher: ELSEVIER SCIENCE BV
Citation: CHEMICAL PHYSICS, 343(1). p. 19-30
Abstract: The development of a third-generation electron momentum spectrometer with significantly improved energy and momentum resolutions at Tsinghua University (Delta E = 0.45-0.68 eV, Delta theta = +/- 0.53 degrees and Delta phi = +/- 0.84 degrees) has enabled a reinvestigation of the valence orbital electron momentum distributions of H(2)Owith improved statistical accuracy. The measurements have been conducted at impact energies of 1200 eV and 2400 eV in order to check the validity of the plane wave impulse approximation. The obtained ionization spectra and electron momentum distributions have been compared with the results of computations carried out with Hartree Fock [HF] theory, density functional theory in conjunction with the standard B3LYP functional, one-particle Green's function [1-GF] theory along with the third-order algebraic diagrammatic construction scheme [ADC(3)], symmetry adapted cluster configuration interaction [SAC-Cl] theory, and a variety of multi-reference [MR-SDCI, MR-RSPT2, MR-RSPT3] theories. The influence of the basis set on the computed momentum distributions has been investigated further, using a variety of basis sets ranging from 6-31 G to the almost complete d-aug-cc-pV6Z basis set. A main issue in the present work pertains to a shake-up band of very weak intensity at 27.1 eV, of which the related momentum distribution was analyzed for the first time. The experimental evidences and the most thorough theoretical calculations demonstrate that this band borrows its ionization intensity from the 2a(1)orbital. (C) 2007 Elsevier B.V. All rights reserved.
Notes: Hasselt Univ, Dept SBG, Res Grp Theoret Chem, B-3590 Diepenbeek, Belgium. Tsing Hua Univ, Dept Phys, Beijing 100084, Peoples R China. Tsing Hua Univ, Key Lab Atom & Mol Nanosci MOE, Beijing 100084, Peoples R China.Deng, JK, Hasselt Univ, Dept SBG, Res Grp Theoret Chem, B-3590 Diepenbeek, Belgium.djk-dmp@tsinghua.edu.cn michael.deleuze@uhasselt.be
URI: http://hdl.handle.net/1942/8002
DOI: 10.1016/j.chemphys.2007.09.030
ISI #: 000252917800002
ISSN: 0301-0104
Category: A1
Type: Journal Contribution
Validation: ecoom, 2009
Appears in Collections: Research publications

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