.

Orbital electron densities of ethane: Comparison of electron momentum spectroscopy measurements with near Hartree-Fock limit and density functional theory calculations

TitleOrbital electron densities of ethane: Comparison of electron momentum spectroscopy measurements with near Hartree-Fock limit and density functional theory calculations
Publication TypeJournal Article
Year of Publication2002
AuthorsDeng JK, Li GQ, Wang XD, Huang JD, Deng H, Ning CG, Wang Y, Zheng Y
JournalJournal of Chemical Physics
Volume117
Pagination4839-4845
Date PublishedSep
Type of ArticleArticle
ISBN Number0021-9606
Accession Numberhttp://apps.isiknowledge.com/InboundService.do?Func=Frame&product=WOS&action=retrieve&SrcApp=EndNote&Init=Yes&SrcAuth=ResearchSoft&mode=FullRecord&UT=000177574400028
KeywordsAPPROXIMATION, BINDING-ENERGY SPECTRA, CALCULATIONS, COMPLETE VALENCE SHELL, CORRELATED MOLECULAR, DISTRIBUTIONS, E,2E, EXCHANGE-ENERGY, GAUSSIAN-BASIS SETS, PROFILES, SPECTROSCOPY, WAVE-FUNCTIONS
Abstract

Electron density distributions in momentum space of the valence orbitals of ethane (C2H6) are measured by electron momentum spectroscopy (EMS) in a noncoplanar symmetric geometry. The impact energy was 1200 eV plus binding energy and energy resolution of the EMS spectrometer was 0.95 eV. The measured experimental momentum distributions of the valence orbitals are compared with Hartree-Fock and density functional theory (DFT) calculations. The shapes of the experimental momentum distributions are generally quite well described by both the Hartree-Fock and DFT calculations when large and diffuse basis sets are used. A strong "turn up" of the experimental cross section is observed for the HOMO 1e(g) orbital in the low momentum region, compared with the theoretical calculations. The pole strengths for the main ionization peaks in the inner-valence region are estimated. (C) 2002 American Institute of Physics.

URLhttp://apps.isiknowledge.com/InboundService.do?Func=Frame&product=WOS&action=retrieve&SrcApp=EndNote&Init=Yes&SrcAuth=ResearchSoft&mode=FullRecord&UT=000177574400028
Alternate JournalJ. Chem. Phys.

a place of mind, The University of British Columbia

Department of Chemistry
2036 Main Mall
Vancouver, BC Canada V6T 1Z1
Tel: 604.822.3266
Fax: 604.822.2847

Emergency Procedures | Accessibility | Contact UBC | © Copyright The University of British Columbia