FE. THEORY

FRIDAY, JUNE 22, 2012 - 8:30AM

Room: 2015 MCPHERSON LAB

Chair: RUSSELL PITZER, The Ohio State University, Columbus, Ohio

FE01 10min8:30

OBSERVATION OF SINGLET-TRIPLET TRANSITIONS IN CAPACITIVE PHOTOCURRENT SPECTROSCOPY OF ORGANIC SOLAR CELLS.

HUI LIU, JINJUN LIU, Department of Chemistry, University of Louisville, Louisville, KY 40292; HEMANT M. SHAH AND BRUCE W. ALPHENAAR, Department of Electrical & Computer Engineering, University of Louisville, Louisville, KY 40292.

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FE02			15min8:42

REMARKS ON THE PHASE CHANGE OF THE ELECTRONIC WAVE FUNCTION UPON GOING ONCE AROUND A JAHN-TELLER CONICAL INTERSECTION IN VIBRATIONAL COORDINATE SPACE.

JON T. HOUGEN, Sensor Sciences Division, National Institute of Standards and Technology, Gaithersburg, MD 20899-8441, USA.

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FE03			15min8:59

AN AB INITIO MODEL HAMILTONIAN FOR THE e' øtimes e' and e' øtimes e'' SINGLET STATES OF Si₃.

D. A. MATTHEWS, J. F. STANTON, Institute for Theoretical Chemistry, The University of Texas at Austin, Austin, Texas 78712.

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FE04			15min9:16

DIFFUSION MONTE CARLO STUDIES OF THE GROUND-STATE STRUCTURE AND ENERGETICS OF H₅⁺ AND ITS ISOTOLOGUES.

ZHOU LIN AND ANNE B. MCCOY, Department of Chemistry, The Ohio State University, Columbus, Ohio 43210.

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FE05			15min9:33

MODELING SPIN-ORBIT COUPLING IN THE MONOHALOCARBENES.

SILVER NYAMBO AND SCOTT A. REID, Department of Chemistry, Marquette University, Milwaukee, WI 53233.

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INTERMISSION

FE06			15min10:10

THEORETICAL INVESTIGATION OF THE M⁺-RG₂ (M = ALKALINE EARTH METAL; RG = RARE GAS) COMPLEXES.

ADRIAN M. GARDNER, RICHARD J. PLOWRIGHT, JACK GRANEEK, TIMOTHY G. WRIGHT, School of Chemistry, University of Nottingham, University Park, Nottingham, NG7 2RD, UK; AND W. H. BRECKENRIDGE, Department of Chemistry, University of Utah, 315 South 1400 East, Salt Lake City, Utah 84112, USA.

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FE07	Post-deadline Abstract		15min10:27

ELUCIDATION OF PROTON-ASSISTED FLUXIONALITY IN TRANSITION-METAL OXIDE CLUSTERS.

RAGHUNATH O. RAMABHADRAN, NICHOLAS J. MAYHALL, EDWIN L. BECHER III, AREFIN CHOWDHURY, KRISHNAN RAGHAVACHARI(S), Department of chemistry, Indiana University, Bloomington, IN-47405.

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FE08	Post-deadline Abstract		15min10:44

SIGNIFICANT NON-COVALENT INTERACTIONS: CAN STILL A SINGLE MOLECULE OF H₂O BE COMPLETELY ISOLATED INSIDE THE SUB-NANO SPACE INSIDE THE FULLERENE C₆₀ CAGE? A THEORETICAL PROPSPECTIVE .

PRADEEP R. VARADWAJ, ARPITA VARADWAJ, GILLES H. PESLHERBE, Centre for Research in Molecular Modeling and Department of Chemistry & Biochemistry, Concordia University, 7141 Sherbrooke Street West, Montreal, Quebec, Canada, H4B 1R6 .

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