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Fourier transform photoelectron diffraction and its application to molecular orbitals and surface structure

Description: Photoemission intensities from the molecular orbitals of c(2x2)CO/Pt(111) over a wide photon energy range were measured and analyzed by the same methods developed for structural studies using core levels. The 4{sigma} orbital center of gravity is found to be concentrated between the C and O atoms, while that of the 5{sigma} orbital lies between the C atom and the Pt surface. The C 1s photoelectron diffraction was used to determine the adsorption geometry. The earlier ambiguity that multiple sca… more
Date: November 30, 1998
Creator: Zhou, Xin
Item Type: Refine your search to only Thesis or Dissertation
Partner: UNT Libraries Government Documents Department
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Fast adaptive flat-histogram ensemble for calculating density of states and enhanced sampling in large systems

Description: We presented an efficient algorithm, fast adaptive flat-histogram ensemble (FAFE), to estimate the density of states (DOS) and to enhance sampling in large systems. FAFE calculates the means of an arbitrary extensive variable U in generalized ensembles to form points on the curve {beta}{sub s}(U) {equivalent_to}{partial_derivative}S(U)/frac/{partial_derivative}U, the derivative of the logarithmic DOS. Unlike the popular Wang-Landau-like (WLL) methods, FAFE satisfies the detailed-balance conditi… more
Date: January 1, 2009
Creator: Jiang, Yi & Zhou, Xin
Item Type: Refine your search to only Article
Partner: UNT Libraries Government Documents Department
open access

Cyclooctatetraenes Tetrakis-Annelated with α-Dithio- or α-Diselenocarbonyl Groups: Diradicals Predicted To Have Ground States with 10 π Electrons in the Eight-Membered Ring and Two-Center, Three-Electron, σ Bonds between Two Pairs of Chalcogen Atoms

Description: Article on cyclooctatetraenes tetrakis-annelated with α-dithio- or α-diselenocarbonyl groups.
Date: February 12, 2010
Creator: Zhou, Xin; Hrovat, David A. & Borden, Weston T.
Item Type: Refine your search to only Article
Partner: UNT College of Arts and Sciences
open access

Calculations of the Relative Energies of the 2B1g and 2A2u States of Cyclobutanetetraone Radical Cation and Radical Anion Provide Further Evidence of a 3B2u Ground State for the Neutral Molecule: A Proposed Experimental Test of the Prediction of a Triplet Ground State for (CO)4

Description: Article on a proposed experimental test of the prediction of a triplet ground state for (CO)4.
Date: August 18, 2009
Creator: Zhou, Xin; Hrovat, David A. & Borden, Weston T.
Item Type: Refine your search to only Article
Partner: UNT College of Arts and Sciences
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