The Journal of Chemical Physics, 2004, V 121, N 18, November 8.

 COMMUNICATIONS

 Enhanced infrared absorption spectra
 of self-assembled alkanethiol monolayers
 using the extraordinary infrared transmission
 of metallic arrays of subwavelength apertures
Kenneth R. Rodriguez, Summit Shah,
Shaun M. Williams, Shannon Teeters-Kennedy,
and James V. Coe
pp. 8671-8675

 Hydrophobic hydration of alkanes:
 Its implication for the property of 
 amorphous solid water
Ryutaro Souda
pp. 8676-8679

ARTICLES

Theoretical Methods and Algorithms 
 
 On the electron tunneling in molecules: 
 A generalized orthogonalization procedure
 for finding tunneling orbitals
Xuehe Zheng, Yuri Georgievskii,
and Alexei A. Stuchebrukhov
pp. 8680-8686

 An analysis of core effects on 
 shape-consistent pseudopotentials
Emmanuel Fromager, Laurent Maron,
Christian Teichteil, Jean-Louis Heully,
Knut Faegri, and Ken Dyall
pp. 8687-8698

 Feature activated molecular dynamics: 
 An efficient approach for atomistic 
 simulation of solid-state aggregation
 phenomena
Manish Prasad and Talid Sinno
pp. 8699-8710

 Modified quantum trajectory dynamics
 using a mixed wave function representation
Sophya Garashchuk and Vitaly A. Rassolov
pp. 8711-8715

 Reducing a chemical master 
 equation by invariant manifold methods
Marc R. Roussel and Rui Zhu
pp. 8716-8730

 Time-dependent exchange-correlation
 current density functionals with memory
Yair Kurzweil and Roi Baer
pp. 8731-8741

 Model for small-sample bias of free-energy 
 calculations applied to Gaussian-distributed
 nonequilibrium work measurements
Di Wu and David A. Kofke
pp. 8742-8747

 Coherent population transfer in molecules
 coupled with a dissipative environment 
  by intense ultrashort chirped pulse. II. A simple model
B. D. Fainberg and V. A. Gorbunov
pp. 8748-8754

Gas Phase Dynamics and Structure: Spectroscopy, 
Molecular Interactions, Scattering, and Photochemistry 
 
 Well-balanced basis sets for second- Moller–Plesset 
 treatment of argon-aromatic molecule complexes
Jan Makarewicz
pp. 8755-8768

 Collision photography: Polarization imaging
 of atom-molecule collisions
R. Goldstein, C. Figl, J. Grosser, O. Hoffmann,
M. Jungen, J. Stalder, and F. Rebentrost
pp. 8769-8774

 Characteristic of structures and -hydrogen
 bond of dimers C2H4–nFn-HF (n = 0,1,2)
Rui-Yan Li, Zhi-Ru Li, Di Wu, Ying Li, 
Wei Chen, and Chia-Chung Sun
pp. 8775-8781

 The one-particle Green's function method
 in the Dirac–Hartree–Fock framework.
II. Third- valence ionization energies of 
the noble gases, CO and ICN
M. Pernpointner
pp. 8782-8791

 Molecular elimination in photolysis of 
 fluorobenzene at 193 nm: Internal energy
 of HF determined with time-resolved 
 Fourier-transform spectroscopy
Chia-Yan Wu, Yu-Jong Wu,
and Yuan-Pern Lee
pp. 8792-8799

 Thermochemistry of disputed soot 
 formation intermediates C4H3 and C4H5
Steven E. Wheeler, Wesley D. Allen, 
and Henry F. Schaefer III 
pp. 8800-8813

 Density-functional and electron
 correlated study of five linear 
 birefringences—Kerr, Cotton–Mouton, 
 Buckingham, Jones, and 
 magnetoelectric—in gaseous benzene
Antonio Rizzo, Chiara Cappelli, 
Branislav Jansik, Dan Jonsson, 
Pawe Saek, Sonia Coriani,
and Hans Agren
pp. 8814-8830

 Ab initio direct dynamics trajectory 
 simulation of C2H5FC2H4 + HF 
 product energy partitioning
Lipeng Sun and William L. Hase
pp. 8831-8845

 Photoelectron kinetic energy dependence
 in near threshold ionization of NO from 
 A state studied by time-resolved 
 photoelectron imaging
Masaaki Tsubouchi and Toshinori Suzuki
pp. 8846-8853

 Evaluation of canonical and microcanonical
 nonadiabatic reaction rate constants by 
 using the Zhu–Nakamura formulas
Yi Zhao, Gennady Mil'nikov, and 
Hiroki Nakamura
pp. 8854-8860

 Potential energy surface for H2O(3A) 
 from accurate ab initio data with
 inclusion of long-range interactions
Joao Brandao, Cesar Mogo, 
and Bruno C. Silva
pp. 8861-8868

 Polarization quantum beat spectroscopy
 of HCF(A1A). I. 19F and 1H hyperfine 
 structure and Zeeman effect
Haiyan Fan, Ionela Ionescu, Ju Xin,
and Scott A. Reid
pp. 8869-8873

 Polarization quantum beat spectroscopy
 of HCF(A1A). II. Renner–Teller and 
 spin–orbit mixing in the simplest singlet carbene
Ionela Ionescu, Haiyan Fan, 
Eduard Ionescu, and Scott A. Reid
pp. 8874-8879

 Spectroscopy of Cs attached to helium nanodroplets
O. Bunermann, M. Mudrich, M. Weidemuller, 
and F. Stienkemeier
pp. 8880-8886

Condensed Phase Dynamics, Structure, 
and Thermodynamics: Spectroscopy, Reactions, and Relaxation 

 Ultrafast vibrational spectroscopy of water 
 and aqueous N-methylacetamide: 
 Comparison of different electronic 
 structure/molecular dynamics approaches
J. R. Schmidt, S. A. Corcelli, and J. L. Skinner
pp. 8887-8896

 Spectral diffusion in a fluctuating 
 charge model of water
S. A. Corcelli, C. P. Lawrence, J. B. Asbury, 
T. Steinel, M. D. Fayer, and J. L. Skinner
pp. 8897-8900

 Physics of single molecule fluctuations 
 in surface enhanced Raman 
 spectroscopy active liquids
R. C. Maher, M. Dalley, E. C. Le Ru,
L. F. Cohen, P. G. Etchegoin, H. Hartigan, 
R. J. C. Brown, and M. J. T. Milton
pp. 8901-8910

 Fragility by elastic incoherent neutron scattering
S. Magazu, G. Maisano, and F. Migliardo
pp. 8911-8915

 Crossover model for the work of critical 
 cluster formation in nucleation theory
V. I. Kalikmanov
pp. 8916-8923

 Kinetics and mechanisms of crystal 
 growth and diffusion in a glass-forming liquid
Marcio Luis Ferreira Nascimento, 
Eduardo Bellini Ferreira, and 
Edgar Dutra Zanotto
pp. 8924-8928

 Phase transition dynamics of liquid phase
 precipitation from a supersaturated
 gas mixture
V. Pines, M. Zlatkowski, and A. Chait
pp. 8929-8955

 Constant-volume heat capacity in a 
 near-critical fluid from Monte Carlo simulations
Christopher D. Daub, Philip J. Camp,
and G. N. Patey
pp. 8956-8959

 Dynamics of glass-forming liquids. 
 VIII. Dielectric signature of probe 
 rotation and bulk dynamics in branched alkanes
Shervin Shahriari, Andrea Mandanici,
Li-Min Wang, and Ranko Richert
pp. 8960-8967

 Three-variable reversible Gray–Scott model
Hitoshi Mahara, Nobuhiko J. Suematsu, 
Tomohiko Yamaguchi, Kunishige Ohgane, 
Yasumasa Nishiura, and Masatsugu Shimomura
pp. 8968-8972

 Structural and electronic evolution of the
 As(OH)3 molecule in high temperature 
 aqueous solutions: An x-ray absorption 
 investigation
Denis Testemale, Jean-Louis Hazemann, 
Gleb S. Pokrovski, Yves Joly, Jacques Roux, 
Roger Argoud, and Olivier Geaymond
pp. 8973-8982

Surfaces, Interfaces, and Materials 

 The impact of the actual geometrical structure
 of a thermoelectric material on its electronic 
 transport properties: The case of doped 
 skutterudite systems
Luca Bertini and Carlo Gatti
pp. 8983-8989

 Local atomic structures of palladium nanowire
Li Hui, B. L. Wang, J. L. Wang, and G. H. Wang
pp. 8990-8996

 Stochastic dynamics of adhesion clusters
 under shared constant force and with rebinding
Thorsten Erdmann and Ulrich S. Schwarz
pp. 8997-9017

 Low coverage spontaneous etching and 
 hyperthermal desorption of aluminum 
 chlorides from Cl2/Al(111)
Tyler J. Grassman, Gary C. Poon, and
Andrew C. Kummel
pp. 9018-9030

 Electronic properties of silole-based
 organic semiconductors
C. Risko, G. P. Kushto, Z. H. Kafati, 
and J. L. Bredas
pp. 9031-9038

 Adsorption of acetic and trifluoroacetic
 acid on the TiO2(110) surface
A. S. Foster and R. M. Nieminen
pp. 9039-9042

 Internal pressure and surface tension
 of bare and hydrogen coated silicon
 nanoparticles
T. Hawa and M. R. Zachariah
pp. 9043-9049

 Nanosecond freezing of water under
 multiple shock wave compression: 
 Optical transmission and imaging 
 measurements
D. H. Dolan and Y. M. Gupta
pp. 9050-9057

 Adsorption from alkane+perfluoroalkane
  mixtures at fluorophobic and fluorophilic
  surfaces. II. Crossover from critical 
  adsorption to complete wetting
James Bowers, Ali Zarbakhsh, 
Aranzazu Querol, Hugo K. Christenson,
Ian A. McLure, and Robert Cubitt
pp. 9058-9065

 Orientational structures in confined 
 smectic-C domains in Langmuir monolayers
R. Reigada, E. Abad, J. Crusats, 
J. Claret, J. Ignes-Mullol, and F. Sagues
pp. 9066-9076

 Torsion-induced phase transitions in
 fluids confined between chemically 
 decorated substrates
Sophie Sacquin-Mora, Alain H. Fuchs, 
and Martin Schoen
pp. 9077-9086

 Dynamics of surface water in ZrO2 
 studied by quasielastic neutron scattering
E. Mamontov
pp. 9087-9097

 Computer simulation of the adsorption 
 of ethanethiol in silicalite of MFI and MOR
Shen-gui Ju, Yong-ping Zeng, 
and Hu-qing Yao
pp. 9098-9102

Polymers, Biopolymers, and Complex Systems 
 
 Dynamic light scattering by optically 
 anisotropic colloidal particles in 
 polyacrylamide gels
Pedro Diaz-Leyva, Elias Perez, 
and Jose Luis Arauz-Lara
pp. 9103-9110

 Translational friction coefficients
 for cylinders of arbitrary axial ratios 
 estimated by Monte Carlo simulation
Steen Hansen
pp. 9111-9115

 Electrophoresis of a bead-rod chain 
 through a narrow slit: A Brownian 
 dynamics study
Seung Ha Kim, Ajay S. Panwar, 
Satish Kumar, Kyung Hyun Ahn,
and Seung Jong Lee
pp. 9116-9122

 A computer simulation study of the
 influence of a liquid crystal medium
 on polymerization
Roberto Berardi, Davide Micheletti,
Luca Muccioli, Matteo Ricci, and 
Claudio Zannoni
pp. 9123-9130

 Calculation of flexoelectric coefficients 
 for a nematic liquid crystal by 
 atomistic simulation
David L. Cheung, Stewart J. Clark, 
and Mark R. Wilson
pp. 9131-9139

 Thermally induced sign change of 
 Soret coefficient for dilute and 
 semidilute solutions of 
 poly(N-isopropylacrylamide) in ethanol
Rio Kita, Gunnar Kircher, 
and Simone Wiegand
pp. 9140-9146

 The Kirkwood–Buff theory and the
 effect of cosolvents on biochemical reactions
Seishi Shimizu and Chandra L. Boon
pp. 9147-9155

 Coarse-grained model for 
 phospholipid/cholesterol bilayer
Teemu Murtola, Emma Falck, 
Michael Patra, Mikko Karttunen, 
and Ilpo Vattulainen
pp. 9156-9165

 Structure formation in films of
 weakly charged block polyelectrolyte solutions
A. V. Kyrylyuk and J. G. E. M. Fraaije
pp. 9166-9171

 Ab initio study of cubyl chains and networks
F. Valencia, A. H. Romero, Miguel Kiwi, 
R. Ramirez, and A. Toro-Labbe
pp. 9172-9177

 Sensitized phosphorescence of 
 benzil-doped ladder-type
 methyl-poly(para-phenylene)
S. A. Bagnich, H. Bassler, and D. Neher
pp. 9178-9183

LETTERS TO THE EDITOR

Notes 
 
 Misfolded free energy surface of a peptide
 with  motif (1PSV) using the generalized 
 Born solvation model
Youngshang Pak, Eunae Kim, 
and Soonmin Jang
pp. 9184-9185

 Ensemble of transition states for
 two-state protein folding from the 
 eigenvectors of rate matrices
Alexander Berezhkovskii and Attila Szabo
pp. 9186-9187

 Doppler-free two-photon excitation 
 spectroscopy and the Zeeman effect 
 of the 14 band of the S1 1B2uS0 1A1g 
 transition of benzene-d6
Jinguo Wang, Atsushi Doi, 
Shunji Kasahara, Hajime Kato, 
and Masaaki Baba
pp. 9188-9190

 Geometry relaxation effects for
 molecules as a result of binding with a positron
Masanori Tachikawa, 
Robert J. Buenker, and Mineo Kimura
pp. 9191-9192

Comments 
 
 Comment on "Quasielastic neutron
 scattering of two-dimensional water 
 in a vermiculite clay" [J. Chem. Phys. 
 113, 2873 (2000)] and "A neutron 
 spin-echo study of confined water" 
 [J. Chem. Phys. 115, 11299 (2001)]
E. Mamontov
pp. 9193-9194

 Response to Comment on "Quasielastic
 neutron scattering of two-dimensional
 water in a vermiculite clay" [J. Chem. 
 Phys. 113, 2873 (2000)] and "A neutron 
 spin-echo study of confined water" 
 [J. Chem. Phys. 115, 11299 (2001)]
J. Swenson, R. Bergman, W. S. Howells, 
and S. Longeville
p. 9195