The Journal of Chemical Physics, 2003, V 119, N 18, November 8.

 State-selected and state-to-state photoionization study of trichloroethene 
 using the two-color infrared-vacuum ultraviolet scheme
H. K. Woo, P. Wang, K.-C. Lau, X. Xing, C. Chang, and C. Y. Ng
pp. 9333-9336

 Radical–radical reaction dynamics: The OH formation in the reaction 
 of O(3P) with propargyl radical, C3H3
Hohjai Lee, Sun-Kyu Joo, Lee-Kyoung Kwon, and Jong-Ho Choi
pp. 9337-9340

 Photodissociation of the OD radical at 226 and 243 nm
Dragana C. Radenovic, Andre J. A. van Roij, Dmitri A. Chestakov, 
Andre T. J. B. Eppink, J. J. ter Meulen, David H. Parker, 
Mark P. J. van der Loo, Gerrit C. Groenenboom, 
Margaret E. Greenslade, and Marsha I. Lester
pp. 9341-9343

 Simulation algorithms for multidimensional nonlinear response 
 of classical many-body systems
Christoph Dellago and Shaul Mukamel
pp. 9344-9354

 Bonding in the homologous series CsAu, CsAg, and CsCu studied 
 at the 4-component density functional theory and coupled cluster levels
O. Fossgaard, O. Gropen, E. Eliav, and T. Saue
pp. 9355-9363

 Direct configuration interaction and multiconfigurational 
 self-consistent-field method for multiple active spaces 
 with variable occupations. I. Method
Joseph Ivanic
pp. 9364-9376

 Direct configuration interaction and multiconfigurational 
 self-consistent-field method for multiple active spaces 
 with variable occupations. 
 II. Application to oxoMn(salen) and N2O4
Joseph Ivanic
pp. 9377-9385

 Geometry optimization in quantum Monte Carlo with solution 
 mapping: Application to formaldehyde
C. A. Schuetz, M. Frenklach, A. C. Kollias, and W. A. Lester, Jr. 
pp. 9386-9392

 Relations among several nuclear and electronic density
 functional reactivity indexes
Miquel Torrent-Sucarrat, Josep M. Luis, Miquel Duran, 
Alejandro Toro-Labbe, and Miquel Sola
pp. 9393-9400

 Fisher information in density functional theory
A. Nagy
pp. 9401-9405

 An improved Monte Carlo method for direct calculation of the density of states
M. Scott Shell, Pablo G. Debenedetti, and Athanassios Z. Panagiotopoulos
pp. 9406-9411

 Coarse-grained stochastic processes and kinetic Monte Carlo
 simulators for the diffusion of interacting particles
Markos A. Katsoulakis and Dionisios G. Vlachos
pp. 9412-9427
  
 A spectroscopy oriented configuration interaction procedure
Frank Neese
pp. 9428-9443

 Theoretical study of the structure of lithium clusters
Rene Fournier, Joey Bo Yi Cheng, and Anna Wong
pp. 9444-9454

 Comparison of quantum and mixed quantum–classical 
 semirigid vibrating rotor target studies for isotopic
 reactions H(D,T) + CH4HH(D,T) + CH3
Qian Cui, Xiao He, Ming-Liang Wang, and J. Z. H. Zhang
pp. 9455-9460

 Effect of collisions on one-color polarization spectroscopy of OH A 2+–X 2
Hilary J. Crichton, Matthew L. Costen, and Kenneth G. McKendrick
pp. 9461-9468

 Statistical evaporation of rotating clusters. II. Angular momentum distribution
P. Parneix and F. Calvo
pp. 9469-9475

 Velocity map imaging of the photodissociation of CF3I+ in the A band
F. Aguirre and S. T. Pratt
pp. 9476-9485

 Conformationally induced vibronic transitions in S0S1 
 spectra of n-propylbenzene
Sujit S. Panja and Tapas Chakraborty
pp. 9486-9490

 Infrared laser spectroscopy of CCO radical in the region of the 
 C–C stretching fundamental
Z. Abusara, T. S. Sorensen, and N. Moazzen-Ahmadi
pp. 9491-9495

 The pure rotational spectrum of TiF (X 4r):  3d transition 
 metal fluorides revisited
P. M. Sheridan, S. K. McLamarrah, and L. M. Ziurys
pp. 9496-9503

 Ab initio study of the O(1D) + CH4(X 1A1)OH(X 2) + CH3(X 2A)
 reaction: Ground and excited potential energy surfaces
Jordi Hernando, Judith Millan, R. Sayos, and Miguel Gonzalez
pp. 9504-9512

 Influence of the aliphatic chain on the (hydrogen-bonded) p-aminobenzonitrile 
 complexes with methanol and ethanol
Estela Alejandro, Carlos Landajo, Asier Longarte, 
Jose A. Fernandez, and Fernando Castano
pp. 9513-9522

 Extended ab initio quantum mechanical/molecular mechanical 
 molecular dynamics simulations of hydrated Cu2+
Christian F. Schwenk and Bernd M. Rode
pp. 9523-9531

 Rydberg electron transfer to CH3NO2: Lifetimes and characteristics 
 of the product CH3NO2– ions
L. Suess, R. Parthasarathy, and F. B. Dunning
pp. 9532-9537
 

 On the halide hydration study: Development of first-principles halide 
 ion-water interaction potential based on a polarizable model
Regla Ayala, Jose M. Martinez, Rafael R. Pappalardo, and Enrique Sanchez Marcos
pp. 9538-9548
 
 Theoretical study of fine and hyperfine interactions in N, N, and N
Rajendra Prasad
pp. 9549-9558

 Cl––C6H6, Br––C6H6, and I––C6H6 anion complexes: Infrared
 spectra and ab initio calculations
Z. M. Loh, R. L. Wilson, D. A. Wild, E. J. Bieske, and A. Zehnacker
pp. 9559-9567

 The relative reactivity of CH3D molecules with excited symmetric and
 antisymmetric stretching vibrations
Sangwoon Yoon, Robert J. Holiday, Edwin L. Sibert III, and F. Fleming Crim
pp. 9568-9575

 High resolution ion imaging study of BrCl photolysis in the wavelength 
 range 330–570 nm
Marco Beckert, Eloy R. Wouters, Michael N. R. Ashfold, and Eckart Wrede
pp. 9576-9589

 Potential energy surfaces for the 3A and 3A electronic states of the O(3P) + HCl system
B. Ramachandran and Kirk A. Peterson
pp. 9590-9600

 Quantum calculations of the rate constant for the O(3P) + HCl reaction on 
 new ab initio 3A and 3A surfaces
Tiao Xie, Joel M. Bowman, K. A. Peterson, and B. Ramachandran
pp. 9601-9608

 A magnetic resonance study of pore filling processes during spontaneous 
 imbibition in Berea sandstone
Quan Chen, Murray K. Gingras, and Bruce J. Balcom
pp. 9609-9616

 Molecular dynamics study of the melting of nitromethane
Paras M. Agrawal, Betsy M. Rice, and Donald L. Thompson
pp. 9617-9627

 Low-energy electron-energy-loss spectroscopy of electronic
 transitions in solid carbon dioxide
M. C. Deschamps, M. Michaud, and L. Sanche
pp. 9628-9632

 Bonded hard-sphere theory and computer simulation of the equation 
 of state of linear fused–hard-sphere fluids
J. Largo, M. J. Maeso, J. R. Solana, C. Vega, and L. G. MacDowell
pp. 9633-9639

 A closed reduced description of the kinetics of phase transformation 
 in a lattice system based on Glauber's master equation
Gersh O. Berim and Eli Ruckenstein
pp. 9640-9650

 Transport properties of liquid para-hydrogen: The path integral 
 centroid molecular dynamics approach
Yoshiteru Yonetani and Kenichi Kinugawa
pp. 9651-9660

 Negative tails in the velocity correlation function of supercooled liquids
Alberto De Santis, Alessandro Ercoli, and Dario Rocca
pp. 9661-9666

 Particle packing in soft- and hard-potential liquids
Pablo A. Vieira and Daniel J. Lacks
pp. 9667-9672

 A many-body interatomic potential for ionic systems: Application to MgO
P. Tangney and S. Scandolo
pp. 9673-9685

 Theory of solutions in the energy representation. III. Treatment
 of the molecular flexibility
Nobuyuki Matubayasi and Masaru Nakahara
pp. 9686-9702
   
 Electronic absorption spectra of B3 and B in neon matrices and ab
 initio analysis of the vibronic structure
Muriel Wyss, Evgueni Riaplov, Anton Batalov, John P. Maier, 
Thomas Weber, Wilfried Meyer, and Pavel Rosmus
pp. 9703-9709

 Effects of vibrational relaxation on the photodesorption of NO 
 from Pt(111): A density matrix study
Atsutoshi Abe and Koichi Yamashita
pp. 9710-9718

 Molecular dynamics simulations of the adsorption of industrial 
 relevant silane molecules at a zinc oxide surface
Andreas Kornherr, Selma Hansal, Wolfgang E. G. Hansal, 
Jurgen O. Besenhard, Hermann Kronberger, Gerhard E. Nauer, 
and Gerhard Zifferer
pp. 9719-9728
 
 Interaction of CO with the stoichiometric RuO2(110) surface
S. H. Kim, U. A. Paulus, Y. Wang, J. Wintterlin, K. Jacobi, and G. Ertl
pp. 9729-9736

 Oxygen ion migration in orthorhombic LaMnO3–
Scott M. Woodley, Julian D. Gale, Peter D. Battle, and C. Richard A. Catlow
pp. 9737-9744
    
 Molecular-dynamics simulation of forces between nanoparticles 
 in a Lennard-Jones liquid
Yong Qin and Kristen A. Fichthorn
pp. 9745-9754
 
 Nucleation of liquid bridges and bubbles in nanoscale capillaries
Aleksey Vishnyakov and Alexander V. Neimark
pp. 9755-9764

 On configuration of exchanged La3+ on ZSM-5: A theoretical 
 approach to the improvement in hydrothermal stability of 
 La-modified ZSM-5 zeolite
Gang Yang, Yan Wang, Danhong Zhou, Jianqin Zhuang, 
Xianchun Liu, Xiuwen Han, and Xinhe Bao
pp. 9765-9770

 Local clusters and defects in one-dimensional gold wires
Li Hui, F. Pederiva, G. H. Wang, and B. L. Wang
pp. 9771-9776

 Temperature effects on the vibronic spectra of BEH–PPV 
 conjugated polymer films
F. A. C. Oliveira, L. A. Cury, A. Righi, R. L. Moreira, 
P. S. S. Guimaraes, F. M. Matinaga, M. A. Pimenta, and R. A. Nogueira
pp. 9777-9782
 
 A density functional view of transition state theory: Simulating the 
 rates at which Si adatoms hop on a silicon surface
Sweta Somasi, Bamin Khomami, and Ronald Lovett
pp. 9783-9794
   
 Photoinduced charge-transfer reaction at surfaces.
 II. HBrNan/LiF(001) + hv(610 nm)Br–Na/LiF(001) + H(g)
Sergey Dobrin, Hong He, Fedor Y. Naumkin, 
John C. Polanyi, and Sergei A. Raspopov
pp. 9795-9803

 ed binary monolayer composed of two organic molecules: 
 Copper-phthalocyanine and 
 3,4,9,10-perylene-tetra-carboxylic- dianhydride on Cu(111)
C. Bobisch, Th. Wagner, A. Bannani, and R. Moller
pp. 9804-9808

 Charge transport in columnar stacked triphenylenes: 
 Effects of conformational fluctuations on charge transfer 
 integrals and site energies
K. Senthilkumar, F. C. Grozema, F. M. Bickelhaupt, and L. D. A. Siebbeles
pp. 9809-9817

 Direct and precursor-mediated hyperthermal ive chemisorption of Cl2/Al(111)
G. C. Poon, T. J. Grassman, J. C. Gumy, and A. C. Kummel
pp. 9818-9828

 CO2 desorption dynamics on specified sites and surface phase 
 transitions of Pt(110) in steady-state CO oxidation
Izabela Rzeznicka, Md. Goula Moula, Leonard Morales de la Garza, 
Yuichi Ohno, and Tatsuo Matsushima
pp. 9829-9841

 Theoretical analysis for the determination of surface composition 
 in molten Ga-Bi metal alloys by rare gas scattering
Jinze Dai and J. R. Manson
pp. 9842-9850

 Many-body interactions in liquid methanol and its liquid/vapor interface: 
 A molecular dynamics study
Liem X. Dang and Tsun-Mei Chang
pp. 9851-9857

 Criteria for formation of metallic glasses: The role of atomic size ratio
Hyon-Jee Lee, Tahir Cagin, William L. Johnson, and William A. Goddard III
pp. 9858-9870

 Time-dependent diffusion coefficient as a probe of the
 permeability of the pore wall
Pabitra N. Sen
pp. 9871-9876

 Homogeneous nucleation in inhomogeneous media. 
 I. Nucleation in a temperature gradient
David Reguera and J. M. Rubi
pp. 9877-9887

 Homogeneous nucleation in inhomogeneous media. 
 II. Nucleation in a shear flow
David Reguera and J. M. Rubi
pp. 9888-9893

 Influence of monomer sequence on microstructure of 
 nonadditive hard chain copolymers: Simulation and 
 equation of state
Abdullah Alsunaidi and Basel F. Abu-Sharkh
pp. 9894-9902

 Mode structure of diffusive transport in hydroxypropylcellulose:water
George D. J. Phillies, Robert O'Connell, Paul Whitford, 
and Kiril A. Streletzky
pp. 9903-9913

 Hydrodynamic properties of rodlike and disklike particles in dilute solution
A. Ortega and J. Garcia de la Torre
pp. 9914-9919

 Maximum likelihood trajectories from single molecule fluorescence 
 resonance energy transfer experiments
Gunnar F. Schroder and Helmut Grubmuller
pp. 9920-9924
 
 Equilibrium properties of confined single-chain homopolymers
Johnny R. Maury-Evertsz, L. Antonio Estevez, and Gustavo E. Lopez
pp. 9925-9932

 A Monte Carlo study of the chiral columnar organizations of 
 dissymmetric discotic mesogens
R. Berardi, M. Cecchini, and C. Zannoni
pp. 9933-9946

 The free energy landscape and dynamics of met-enkephalin
David A. Evans and David J. Wales
pp. 9947-9955

 Segmental and terminal dynamics in miscible polymer mixtures: 
 Tests of the Lodge–McLeish model
Yiyong He, T. R. Lutz, and M. D. Ediger
pp. 9956-9965

 Erratum: "Electron transfer through interfacial water layer studied by 
 scanning tunneling microscopy" [J. Chem. Phys. 108, 4367 (1998)]
Y. A. Hong, J. R. Hahn, and H. Kang
pp. 9966-9967

 Erratum: "Correlation function-based finite-difference time-domain 
 method for simulating ultrashort pulse propagation. 
 I. Formalism" [J. Chem. Phys. 119, 1590 (2003)]
Julie A. Gruetzmacher
p. 9968