FE. THEORY

FRIDAY, JUNE 20, 2008 - 8:30am

Room: 2015 MCPHERSON LAB

Chair: SPIRIDOULA MATSIKA, Temple University, Philadelphia, Pennsylvania

FE01 15min8:30

NATURAL TRANSITION ORBITALS.

RICHARD L. MARTIN, Theoretical Division, Los Almaos National Laboratory, Los Alamos, NM 87545.

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FE02			15min8:47

MULTIREFERENCE BOND LENGTHS OF SMALL MOLECULES: COMPARISON TO SINGLE-REFERENCE METHODS AND EXPERIMENT.

RON SHEPARD, Chemical Sciences and Engineering Division, Argonne National Laboratory, Argonne, IL, 60439; GARY S. KEDZIORA, High Performance Technologies, Inc., 2435 5th St., WPAFB, Ohio, 45433.

Abstract: [HTML] [GIF] [PS] [PDF] [DVI] Archived Digital Presentation: [PPT] [GIFS]

FE03			15min9:04

THE SEARCH FOR A DOUBLE-STUFFED URANIUM METALLOCENE.

J. L. SONNENBERG, J. ZHOU, H. B. SCHLEGEL, Department of Chemistry, Wayne State University, Detroit, MI-48202.

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FE04			15min9:21

THEORETICAL STUDY OF LOW-LYING STATES OF UH.

F. MICHAEL DOLG AND XIAOYAN CAO, Institut für Theoretische Chemie, Universität zu Köln, Greinstr. 4, D-50939 Köln, Germany..

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FE05			15min9:38

UNDERSTANDING UO₂⁺ BY MODELING ELECTRONIC AND VIBRATIONAL SPECTROSCOPY.

MICHAEL K. MROZIK, RUSSELL M. PITZER, ANNE B. MCCOY, The Ohio State University, Columbus, OH 43210; BRUCE E. BURSTEN, University of Tennessee, Knoxville, TN 37996.

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INTERMISSION

FE06			15min10:15

AB INITIO STUDY OF NEUTRAL AND IONIC FeS_n CLUSTERS.

ZHIYONG ZHANG, ELORET Corporation, mail stop 230-3, Moffett Field, CA 94035.

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FE07			15min10:32

ATOMIC SPECTROSCOPY: ASTRONOMY TO BIO-MEDICAL SCIENCE.

SULTANA N. NAHAR, Department of Astronomy, The Ohio State University, Columbus, OH 43210.

Abstract: [HTML] [GIF] [PS] [PDF] [DVI] Archived Digital Presentation: [PPT] [GIFS]

FE08			10min10:49

ELECTRONIC STRUCTURE AND SPECTROSCOPY OF THE MgO₂⁺ CATION.

O. YAZIDI, A. BEN HOURIA AND Z. BEN LAKHDAR, Laboratoire de Spectroscopie Atomique, Moléculaire et Applications-LSAMA, Université de Tunis El Manar, Tunis, Tunisia.; M. HOCHLAF, Université Paris-Est, Laboratoire de Modélisation et Simulation Multi Echelle (FRE 3160 CNRS), Champs sur Marne, F-77454 Marne-la-Vallée, Cedex 2, France.; M. L. SENENT, Departamento de Astrofísica Molecular e Infrarroja, Instituto de Estructura de la Materia, C.S.I.C., Madrid 28006, Spain..

Abstract: [HTML] [GIF] [PS] [PDF] [DVI] Archived Digital Presentation: [PPT] [GIFS]

FE09			15min11:01

A COMPUTATIONAL STUDY OF DOUBLE PROTON TRANSFER IN THE TROPOLONE-HF COMPLEX.

LORI A. BURNS, DANIEL MURDOCK AND PATRICK H. VACCARO, Department of Chemistry, Yale University, P.O. Box 208107, New Haven, CT 06520-8107.

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FE10			15min11:18

LONG-RANGE CORRECTED TD-DFT ANALYSIS OF THE CHARGE TRANSFER AND EXCITON STATES OF STACKED DNA BASE OLIGOMERS.

ADRIAN W. LANGE AND JOHN M. HERBERT, The Ohio State Department of Chemistry, 100 W 18th Avenue, Columbus, OH, 43210.

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FE11	Post-deadline Abstract		15min11:35

HOW DIFFERENT ARE ORTHO AND PARA HYDROGEN? A COMPUTATIONAL EXAMINATION OF POTENTIALS, BOUND STATES, AND SCATTERING OF HYDROGEN COMPLEXES.

KELLY J. HIGGINS, Spectral Sciences, Inc., Burlington, MA 01803; WILLIAM KLEMPERER, Department of Chemistry and Chemical Biology, Harvard University, Cambridge, MA 02138.

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