SUNDA Y MORNING SESSION MARCH 7, 2004

Chair: Peter M. Weber

Brown University, Providence, Rhode Island. U.S.A.

8:30 James E. Boggs: Introductory remarks

8:45 SMI Eizi Hirota

The Graduate University for Advanced Studies, Kanagawa, Japan.

Fourier Transform Microwave Spectroscopy of Peptide

Molecules and Free Radicals

9:45 SM2 Lise Hedberg", Kenneth Hedbergl, Olga V. Bnltallna", Nadezda A. Galeva", and Albert S. ZapolskiP

[Oregon State University. Corvallis, Oregon, U.S.A.

2Moscow State University. Moscow, Russia

3Institute of Chemical Technology, Moscow, Russia

The Gas-Phase Structure of the Fluorinated Fullerenes C6oH48

10:05 5M3 Sarah L. Hinchley and David W. H. Rankin University of Edinburgh. Edinburgh. Scotland, U.K.

Struggling to Predict Molecular Structures: Some Limitations

of Theoretical Methods

10:25 Break

10:55 SM4 Jaan Laane'. Daniel Autrey", Juan Yang", Zane Arp", Jaebum Chon", Nathan Piltsbury", and Stephen Drucker> "Texas A&M University, College Station, Texas, U.S.A

2Hanyang University. Ansan, Korea

3University of Wisconsin-Eau Claire, Wisconsin, U.S.A .. Spectroscopic Determination of Vibrational Surfaces of Molecules in Their Electronic Triplet States

Potential Energy Excited Singlet and

11: 15 SM5 A. Daniel Boese and Jan M. L. Martin Weizmann Institute of Science, Rehovot, Israel

BMK: A Novel General Purpose DFT Exchange-Correlation Functional Especially Suitable for Kinetics and Reaction Mechanisms

11 :35 SM6 Jean Demaison

Universite de Lille 1, Villeneuve d'Ascq, France

Experimental, Semi-Experimental and Ab Initio Structures:

Problems and Solutions

11 :55 Lunch

SUNDA Y AFTERNOON SESSION MARCH 7, 2004

Chair: Peter Szalay

E5tvos Lorand University. Budapest. Hungary

1: 3 0 SAl F. Albert Cotton

Texas A&M University, College Station. Texas, U.S.A.

Symmetric and Asymmetric Three-Atom Chains

2:30 SA2 Hans Mikosch1, Ellie L. Uzunova-, and Georgi St. Nlkolov'Vienna University of Technology, Vienna, Austria

2Bulgarian Academy of Sciences, Sofia. Bulgaria

DFT Study of Transition Metal Oxide Clusters MOp (M = Cr, Mn, Fe, Co; n=1~4) and their Mono-Anions

2:50 SA3 Cyril ParkanyjI, Willem H. Mulder2, and Jean-Jacques Aaron?

'Plorida Atlantic University. Boca Raton. Florida, U.S.A. 2University of the West Indies. St. Andrew, Kingston. Jamaica 3Universite Paris 7-Denis Diderot, Paris. France

Experimental Excited-State Dipole Moments and Sol va tochromic

Equations

3: 10- 5:00 Poster session I Posters 1 - 2 3

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MONDA Y MORNING SESSION MARCH 8, 2004

Chair: Kozo Kuchitsu

Tokyo University of Agriculture and Technology, Naka-cho, Koganei, Tokyo, Japan

8:30 MMI Kaoru Yamanouchi University of Tokyo. Japan. Direct Probing of Molecules Ultrashort Pulsed Electron

in Intense Diffraction

Laser Fields

by

9: 3 0 MM2 Peter M. Weber, Narayanan Kuthirummal, and Jaimie Gosselin

Brown University, Providence, Rhode Island, U.S.A.

Rydberg Fingerprints: a Tool to Characterize Molecular

Structures

Wei Cheng,

9:50 MM3 Neil MitchelP, Dan Buzatu-, and Jerry A. Darseyl 1 University of Arkansas, Little Rock, Arkansas, U.S.A.

2National Center for Toxicological Research, Jefferson, Arkansas, U.S.A. Prediction of Bulk Physical Properties of Materials Using Ab

Initio DFT Computations of Atomic Clusters and Artificial

Neural Network Modeling

10:10 Break

10:40 MM4 Christoph Riehnl, Victor V. Matylitsky", Maxim F. Getln", and Bernd Brutschy!

IJohann Wolfgang Goethe University. Frankfurt/M, Germany 2Institute of Molecular and Atomic Physics, Mink's. Belarus

Large Molecules in Slow Motion - Recent Developments in High-

Resolution Time-Resolved Rotational Coherence Spectroscopy

11 :00 MM5 Heinz Oberhammer

Universitat Tubingen, Tubingen, Germany

Structures and Conformatlons of Some Sulfonates

11 : 20 MM6 Norman Craig

Oberlin College, Oberlin, Ohio. U.S.A.

Complete Structures for Nonpolar Molecules from HighResolution Infrared Spectroscopy

11 :40 MM7 John W. Beyan and Robert R. Lucchese Texas A&M University, College Station, Texas, U.S.A.

Current Status of Investigations for Generating Morphing

Potentials in Molecular Complexes at TAMU

12:00 Lunch

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MONDAY AFTERNOON SESSION MARCH 8, 2004

Chair: Robert Curl

Rice University, Houston, Texas, U.S.A.

1:30 MAl Ernest R. Davidson

University of Washington. Seattle, Washington, U.S.A. and University of North Carolina, Chapel Hill, North Carolina, U.S.A.

Radicals and Molecular Magnets

2:30 MA2 Nikolai B. Balabanoy. Benjamin C. Shepler, and Kirk A.

Peterson

Washington State University, Pullman, Washington, U.S.A.

Mercury and Reactive Halogens: A Systematic Ab Initio Study

2:50 MA3 Karlssa Utzat, Robert. K. Bobn, and H. Harvey Michels University of Connecticut, Storrs, Connecticut, U.S.A.

Conformation and Tunneling in Benzyl Alcohol

3: 10 Break

3: 40 MA4 Attila G. Csaszar

Eotvos Lorand University, Budapest, Hungary

Structures of Molecules Small and Large: A Theoretical Perspective

4:00 MA5 Tak W. Kee, Young Jong Lee, and Paul F. Barbara University of Texas, Austin, Texas, U.S.A.

Conduction Band Spectrum of the Hydrated Electron

4:20 MA6 V. G. Solomonik

Ivanovo State Univrsity of Science and Technology, Ivanovo, Russia

Potential Energy Surfaces of Low-Lying Nearly Degenerate Spi-nOrbit State of Cerium Trihalide Molecules

4:40 MA7 David H. Scoville, Steven G. Wood, and Noel L. Owen Brigham Young University, Provo, Utah, U.S.A.

Determining Structures of Bioactive Compounds Derived from Peruvian Plant Endophytes using MALDI Data

6: 15 Social Hour

7:00 Symposium banquet

Award of Barbara Mez-Starck Prize: Jiirgen Vogt University of Ulm, Ulm Germany

Banquet Speaker: William Klemperer Harvard University, Cambridge, Massachutts, U.S.A. Seeing by Spectroscopy

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TUESDAY MORNING SESSION MARCH 9, 2004

Chair: Anne Skancke and Per Skancke Nesbru, Norway

8:30

TMI Jerome Hastings

SLAC. Stanford University. Stanford. The Science and Technology Diffraction Studies

California, U.S.A. of Accelerator

Based

Ultrafast

9: 30 TM2 Peter G.· Szalay and Giza Fogarasi Eotvos Lorand University. Budapest. Hungary Excited State and Tautomers of Cytosine

9:50 TM3 Michael H. Palmer

University of Edinburgh, Edinburgh. Scotland. U.K.

Some Recent Ab Initio Studies of the Structures in Some Heavy Atom Systems, including Tin and Lead

10: 1 0 Break

10:40 TM4 Isaac B. Bersuker

University of Texas. Austin, Texas. U.S.A.

Extension and Reformulation of the Concept of Jahn-Telfer

Vibronic Coupling Effects

11 :00 TM5 Stephen G, KukQlich and Chakree Tanjaroon University of Arizona, Tucson. Arizone, U.S.A.

Structures of Transition Metal Complexes from Microwa ve

Spectroscopy

11 :20 TM6 Stephen Alexander

Southwestern University, Georgetown, Texas, U.S.A.

Generating Molecules with Specific Properties

11 :40 TM7 D. J. Klein

Texas A&M University. Galveston. Texas, U.S.A.

Quasi-Local Defects in Planar Nets and Molecular Cones

12:00 Lunch

Vlll

TUESDA Y AFTERNOON SESSION MARCH 9, 2004

Chair: Jan M. Ib Martin

Weizmann Institute of Science. Rehovot, Israel

1 :30 TAl Joel F. Liebman

University of Maryland. Baltimore County. Maryland. U.S.A.

Interplay of Structure and Thermochemistry: From Diatomic to

Strained and/or Aromatic Species

2:30 TA2 Konstantin B. Borlsenko and David W. H. Rankin University of Edinburgh, Edinburgh, Scotland, U.K.

Bond Energies and Dissociation Energies of the P-P Bonds in

Substituted Diphosphines

2:50 TA3 Wilton L. Virgo, Timothy C. Steimle, and Laura E. Aucoin Arizona State University. Tempe. Arizona. U.S.A.

The Permanent Electric Dipole Moments, Hyperfine Structure, and A-Doubling in the 3n and 3!l States of Ruthenium Monocarbide

TA4

3:10 5:00 Poster session n Posters 24 - 4 6

6:00 Bus leaves for barbecue party at Cariker home.

10:00 Bus returns to hotel.

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