Eighth Condensed Phase and Interfacial Molecular Science (CPIMS)

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Table of Contents About the Cover Graphics ............................................................................................... ii Foreword ........................................................................................................................... iii Agenda ............................................................................................................................... iv Table of Contents ............................................................................................................ vii Abstracts ............................................................................................................................ 1 CPIMS Principal Investigator Abstracts Imaging Mass Spectrometry and Electronic Structure of Organic Molecules Musahid Ahmed (Lawrence Berkeley National Laboratory) .............................................. 1 Model Catalysis by Size-Selected Cluster Deposition Scott L. Anderson (University of Utah) .............................................................................. 5 Electronic Structure of Transition-Metal Clusters and Actinide Complexes and Their Reactivity Krishnan Balasubramanian (California State University East Bay and University of Houston) ........................................................................................................ 9 Fundamental Advances in Radiation Chemistry David M. Bartels, Ian Carmichael, Daniel M. Chipman, Ireneusz Janik, Jay A. LaVerne, and Sylwia Ptasińska (Notre Dame Radiation Laboratory) ................................................................................. 13 Surface Chemical Dynamics Nicholas Camillone III, Alex L. Harris, and Michael G. White (Brookhaven National Laboratory) ................................................................................... 17 Theory of Dynamics of Complex Systems David Chandler (Lawrence Berkeley National Laboratory) ............................................. 21 Rapid Capture of Charges by Polyfluorenes in Pulse-Radiolysis Experiments at LEAF Andrew R. Cook and John R. Miller (Brookhaven National Laboratory) ........................ 25 Reactive Intermediates in the Condensed Phase: Radiation and Photochemistry Robert A. Crowell (Brookhaven National Laboratory) .................................................... 29 Kinetics of Charge Transfer in a Heterogeneous Catalyst‐Reactant System: The Interplay of Solid State and Molecular Properties Tanja Cuk (Lawrence Berkeley National Laboratory) ...................................................... 33 Computational Studies of Aqueous and Ionic Liquids Interfaces Liem X. Dang (Pacific Northwest National Laboratory) .................................................. 37 vii
Transition Metal-Molecular Interactions Studied with Cluster Ion Infrared Spectroscopy Michael A. Duncan (University of Georgia)..................................................................... 41 Electronic Structure and Reactivity Studies for Aqueous Phase Chemistry Michel Dupuis (Pacific Northwest National Laboratory) ................................................. 45 Photochemistry at Interfaces Kenneth B. Eisenthal (Columbia University) ................................................................... 47 Time Resolved Optical Studies on the Plasmonic Field Effects on Bacteriorhodopsin Proton Pump Function and Other Light-Harvesting Systems Mostafa El-Sayed (Georgia Institute of Technology) ....................................................... 51 Statistical Mechanical and Multiscale Modeling of Catalytic Reactions Jim Evans and Da-Jiang Liu (Ames Laboratory) .............................................................. 55 Confinement, Interfaces, and Ions: Dynamics and Interactions in Water, Proton Transfer, and Room Temperature Ionic Liquid Systems Michael D. Fayer (Stanford University) ........................................................................... 59 Fundamentals of Solvation under Extreme Conditions John L. Fulton (Pacific Northwest National Laboratory) ................................................. 63 Ion Solvation in Nonuniform Aqueous Environments Phillip L. Geissler (Lawrence Berkeley National Laboratory) ......................................... 67 Theoretical Developments and Applications to Surface Science, Heterogeneous Catalysis, and Intermolecular Interactions Mark S. Gordon (Ames Laboratory) ................................................................................. 71 Dynamics of Electrons at Interfaces on Ultrafast Timescales Charles B. Harris (Lawrence Berkeley National Laboratory) .......................................... 75 SISGR: Single Molecule Chemical Imaging at Femtosecond Time Scales Mark C. Hersam George C. Schatz, Tamar Seideman and Richard P. Van Duyne (Northwestern University); Matthias Bode, Jeffrey R. Guest, and Nathan P. Guisinger (Argonne National Laboratory)......................................................................................... 79 Laser Induced Reactions in Solids and at Surfaces Wayne P. Hess, Alan G. Joly and Kenneth M. Beck (Pacific Northwest National Laboratory) .......................................................................... 83 Spectroscopic Imaging toward Space-Time Limit Wilson Ho (University of California, Irvine) .................................................................... 87 Theory of the Reaction Dynamics of Small Molecules on Metal Surfaces Bret E. Jackson (University of Massachusetts Amherst) .................................................. 91 viii
Page 1 and 2: Eighth Condensed Phase and Interfac
Page 3 and 4: Potential energy landscape of the (
Page 5 and 6: Agenda
Page 7 and 8: Session III Chair: Jay A. LaVerne,
Page 9: Table of Contents
Page 13 and 14: Ultrafast Electron Transport across
Page 15 and 16: CPIMS Principal Investigator Abstra
Page 17 and 18: VUV LDPI image of a polymer photore
Page 19 and 20: Publications based on DOE support (
Page 21 and 22: entirely quenched, presumably due t
Page 23 and 24: Future Plans In addition to the TiO
Page 25 and 26: The relative path indexes of the ur
Page 27 and 28: We have recently carried out molecu
Page 29 and 30: have been obtained with γ-rays sug
Page 31 and 32: Two novel plasma devices have been
Page 33 and 34: (Figure 2) can be adsorbed exclusiv
Page 35 and 36: 3. Future Plans Our planned work de
Page 37 and 38: Figure 1: Snap shots from molecular
Page 39 and 40: 6. Varilly, P., A. J. Patel and D.
Page 41 and 42: hypothesis that delocalized charges
Page 43 and 44: Efforts will be made to observe ele
Page 45 and 46: Photochemistry and Solvation Dynami
Page 47 and 48: complementary to work we have carri
Page 49 and 50: The Co3O4 films for the optical pum
Page 51 and 52: chamber will allow us to heat the s
Page 53 and 54: calculations. Additional PMF calcul
Page 55 and 56: the gas solute first needs to cross
Page 57 and 58: laser system, which is an infrared
Page 59 and 60: Publications (10/1/2009-present) fo
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interest are: (i) What is the diffu
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and anilino groups attached to the
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had been formed. This coincides wit
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Figure 1. (A) Simplified bR photocy
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Figure 4. Photocurrent density of b
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single-file diffusion and cannot ca
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PUBLICATIONS SUPPORTED BY USDOE CHE
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arrangement. However, the hydrogen
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(5) “Water Dynamics in Salt Solut
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from high- energy x-ray diffraction
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concentrated aqueous solutions. The
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molecule’s center of mass, or alt
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Moreover, SHG studies by Saykally
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The effective fragment potential (E
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10. D.D. Kemp, J. Rintelman, M.S. G
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temperature dependent, equilibrium
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mimicking real organic photovoltaic
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100 kHz amplifier, SE-FSRS was succ
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photovoltaics will be explored via
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for laser surface reactions to thes
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This is a significant advantage of
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the STM, which might underlie the u
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Future Plans: Figure 3. One and two
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methane molecule and a lattice atom
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eactive than the Ni, experiment sug
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Fig. 1. PE spectra of M3Oy � (M =
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each of the intermediates obtained
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a regime where each solvent molecul
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observables that arise from subtle
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total potentials. One can see from
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Our calculations have shown that ch
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our understanding of structure and
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viscosity, η, are inversely relate
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photodissociation of the metal - NO
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from a Ru 2p3/2 orbital to an orbit
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Integrated O 2 PSD (ML) Integrated
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anisotropy in the structure of the
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XPS studies have been performed on
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Publications with BES support since
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MLCT (metal to ligand charge transf
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molecule-metal interface without a
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observe the predicted effects, whic
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(4*) Lymar, S. V.; Schwarz, H. A. J
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(τ .820 ns), but we have not been
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B. Photodissociation spectroscopy o
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oth BLYP and PBE. Our results have
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Publications from BES support (2010
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understanding of factors that contr
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Our talk will discussion our initia
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Figure 1 shows the band structure o
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likely to also occur in low coordin
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These results are promising indicat
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This page is intentionally left bla
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method recently developed by Prende
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and coordination regions. A differe
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two ions I - [3] and IO3 - [7]. One
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"Probing the Hydration Structure of
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world-wide scientific user base sup
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10) C. Zhang, M.E. Grass, A.H. McDa
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produce the nanoparticles needed fo
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step as a symmetry-breaking templat
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work provides what we believe in th
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Selected publications acknowledging
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2. Optical Stark study of PtF (Acce
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Figure 4. The Q(3.5) line of the [1
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In marked contrast to the selective
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y depositing cobalt onto copper sin
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Carlo calculations, we have carried
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approach on a model phenol-amine pr
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We performed pump-probe experiments
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15. “A phenomenological approach
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may be initially produced in a non-
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4. Inelastic scattering of hydrogen
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Using QM/MM free energy methods we
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gas phase using electrospray ioniza
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order of Li + > Na + > K + for comp
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2. MM Meyer, XB Wang, CA Reed, LS W
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Technical Approach and Progress to
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Ionic liquid synthesis and characte
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Studies of structure and reaction d
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structure theory that include elect
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9. S. Pandelov, J. C. Werhahn, B. M
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pulse duration is a few times longe
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Figure 1 (Left) The HOMO and LUMO e
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slightly preferable in energy, the
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Participant List Dr. Musahid Ahmed
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Professor Kenneth Eisenthal Columbi
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Dr. Ireneusz Janik Notre Dame Radia
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Professor Eric Potma University of
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Dr. James Wishart Brookhaven Nation
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Eighth Condensed Phase and Interfacial Molecular Science (CPIMS)

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