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Title: Exploring electron density distributions for the complete valence shell of cyclopentene using a binary (e,2e) spectrometer

Abstract

The measurements of electron density distributions and binding-energy spectrum of the complete valence shell of cyclopentene (C{sub 5}H{sub 8}) using a binary (e,2e) electron momentum spectrometer are reported. The experimental momentum profiles of the valence orbitals are compared with the theoretical distributions calculated using Hartree-Fock and density-functional-theory (DFT) methods with various basis sets. The agreement between theory and experiment for the shape and intensity of the orbital electron momentum distributions is generally good. The DFT calculations employing B3LYP hybrid functional with a saturated and diffuse AUG-CC-PVTZ basis set provide the better descriptions of the experimental data. Some ''turn up'' effects in the low momentum region of the measured (e,2e) cross section compared with the calculations of 3a{sup ''}, 2a{sup ''}, and 3a{sup '} orbitals could be mainly attributed to distorted-wave effects. The pole strengths of the main ionization peaks from the orbitals in the inner valence are estimated.

Authors:
; ; ; ; ; ; ; ;  [1]
  1. Department of Physics and Key Laboratory of Atomic and Molecular NanoSciences of MOE, Tsinghua University, Beijing 100084 (China)
Publication Date:
OSTI Identifier:
20786515
Resource Type:
Journal Article
Resource Relation:
Journal Name: Physical Review. A; Journal Volume: 72; Journal Issue: 5; Other Information: DOI: 10.1103/PhysRevA.72.052712; (c) 2005 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; BINDING ENERGY; CROSS SECTIONS; DENSITY FUNCTIONAL METHOD; DISTORTED WAVE THEORY; DISTRIBUTION; ELECTRON SPECTRA; ELECTRONS; HARTREE-FOCK METHOD; IONIZATION; ISOPRENE; VALENCE

Citation Formats

Ren, X. G., Ning, C. G., Zhang, S. F., Su, G. L., Li, B., Zhou, H., Huang, F., Li, G. Q., and Deng, J. K. Exploring electron density distributions for the complete valence shell of cyclopentene using a binary (e,2e) spectrometer. United States: N. p., 2005. Web. doi:10.1103/PHYSREVA.72.0.
Ren, X. G., Ning, C. G., Zhang, S. F., Su, G. L., Li, B., Zhou, H., Huang, F., Li, G. Q., & Deng, J. K. Exploring electron density distributions for the complete valence shell of cyclopentene using a binary (e,2e) spectrometer. United States. doi:10.1103/PHYSREVA.72.0.
Ren, X. G., Ning, C. G., Zhang, S. F., Su, G. L., Li, B., Zhou, H., Huang, F., Li, G. Q., and Deng, J. K. Tue . "Exploring electron density distributions for the complete valence shell of cyclopentene using a binary (e,2e) spectrometer". United States. doi:10.1103/PHYSREVA.72.0.
@article{osti_20786515,
title = {Exploring electron density distributions for the complete valence shell of cyclopentene using a binary (e,2e) spectrometer},
author = {Ren, X. G. and Ning, C. G. and Zhang, S. F. and Su, G. L. and Li, B. and Zhou, H. and Huang, F. and Li, G. Q. and Deng, J. K.},
abstractNote = {The measurements of electron density distributions and binding-energy spectrum of the complete valence shell of cyclopentene (C{sub 5}H{sub 8}) using a binary (e,2e) electron momentum spectrometer are reported. The experimental momentum profiles of the valence orbitals are compared with the theoretical distributions calculated using Hartree-Fock and density-functional-theory (DFT) methods with various basis sets. The agreement between theory and experiment for the shape and intensity of the orbital electron momentum distributions is generally good. The DFT calculations employing B3LYP hybrid functional with a saturated and diffuse AUG-CC-PVTZ basis set provide the better descriptions of the experimental data. Some ''turn up'' effects in the low momentum region of the measured (e,2e) cross section compared with the calculations of 3a{sup ''}, 2a{sup ''}, and 3a{sup '} orbitals could be mainly attributed to distorted-wave effects. The pole strengths of the main ionization peaks from the orbitals in the inner valence are estimated.},
doi = {10.1103/PHYSREVA.72.0},
journal = {Physical Review. A},
number = 5,
volume = 72,
place = {United States},
year = {Tue Nov 15 00:00:00 EST 2005},
month = {Tue Nov 15 00:00:00 EST 2005}
}