The Journal of Chemical Physics, 2004, V 121, N 12, 22 September.

 On the role of van der Waals interaction in 
chemical reactions at low temperatures
N. Balakrishnan
pp. 5563-5566

 Optical properties of singly charged conjugated 
oligomers: A coupled-cluster equation of motion study
A. Ye, Z. Shuai, O. Kwon, J. L. Bredas, and D. Beljonne
pp. 5567-5578

 Phase-space invariants for aggregates of particles:  
 Hyperangular momenta and partitions of the 
 classical kinetic energy
 Vincenzo Aquilanti, Andrea Lombardi, 
 and Mikhail B. Sevryuk
 pp. 5579-5589

 Generalized simulated tempering realized on 
 expanded ensembles of non-Boltzmann weights
 Jae Gil Kim, Yoshifumi Fukunishi, Akinori Kidera, 
 and Haruki Nakamura
 pp. 5590-5601

 Geometric view of the thermodynamics of 
 adsorption at a line of three-phase contact
 Y. Djikaev and B. Widom
 pp. 5602-5610

 Finite size scaling for the atomic 
 Shannon-information entropy
 Qicun Shi and Sabre Kais
 pp. 5611-5617

 Relativistically corrected hyperfine structure 
 constants calculated with the regular 
 approximation applied to correlation 
 corrected ab initio theory
 Michael Filatov and Dieter Cremer
 pp. 5618-5622

 Degeneracy in discrete variable representations: 
 General considerations and application to the 
 multiconfigurational time-dependent
 Hartree approach
 Rob van Harrevelt and Uwe Manthe
 pp. 5623-5628

 Truncation of the correlation consistent basis 
 sets: An effective approach to the reduction 
 of computational cost?
 Benjamin Mintz, Kristin P. Lennox, and 
 Angela K. Wilson
 pp. 5629-5634

 Using molecular similarity to construct accurate 
 semiempirical electronic structure theories
 Benjamin G. Janesko and David Yaron
 pp. 5635-5645

 Normal mode analysis using the driven molecular 
 dynamics method. II. An application to 
 biological macromolecules
 Martina Kaledin, Alex Brown, Alexey L. Kaledin, 
 and Joel M. Bowman
 pp. 5646-5653

 A semiempirical generalized gradient approximation '
 exchange-correlation functional
 Thomas W. Keal and David J. Tozer
 pp. 5654-5660

 Ab initio study of AmCl+: f–f spectroscopy and 
 chemical binding
Jeffrey L. Tilson, Conrad Naleway, Michael Seth, 
Ron Shepard, Albert F. Wagner, and Walter C. Ermler
pp. 5661-5675

 Femtosecond study of Cu(H2O) dynamics
 Felician Muntean, Mark S. Taylor, Anne B. McCoy, 
 and W. Carl Lineberger
 pp. 5676-5687

 A theoretical and computational study of the anion,
 neutral, and cation Cu(H2O) complexes
 Mark S. Taylor, Felician Muntean, W. Carl Lineberger, 
 and Anne B. McCoy
 pp. 5688-5699

 Dissociative recombination cross section and 
 branching ratios of protonated dimethyl disulfide 
 and N-methylacetamide
 A. Al-Khalili, R. Thomas, A. Ehlerding, F. Hellberg, 
 W. D. Geppert, V. Zhaunerchyk, M. af Ugglas, 
 M. Larsson, E. Uggerud, J. Vedde, C. Adlhart, 
 J. Semaniak, M. Kamiska, R. A. Zubarev, 
 F. Kjeldsen et al.
 pp. 5700-5708

 Structure of the NaxCl (x = 1–4) clusters via ab 
 initio genetic algorithm and photoelectron 
 spectroscopy
 Anastassia N. Alexandrova, Alexander I. Boldyrev, 
 You-Jun Fu, Xin Yang, Xue-Bin Wang, 
 and Lai-Sheng Wang
 pp. 5709-5719

 High level ab initio study of the structure and 
 vibrational spectra of HO2NO2
 Jamie Matthews, Amitabha Sinha, and
 Joseph S. Francisco
 pp. 5720-5727

 A computational study of the dihydrogen 
 bonded complexes HBeHHArF and HBeHHKrF
Sean A. C. McDowell
pp. 5728-5732

 Core excitations of naphthalene: Vibrational 
 structure versus chemical shifts
 I. Minkov, F. Gel'mukhanov, R. Friedlein,
 W. Osikowicz, C. Suess, G. Ohrwall, 
 S. L. Sorensen, S. Braun, R. Murdey, 
 W. R. Salaneck, and H. Agren
 pp. 5733-5739

 A time-dependent wave packet study of the 
 vibronic and spin-orbit interactions in the 
 dynamics of Cl(2P) + H2HCl( 1) + H(2S) reaction
 Subhas Ghosal and Susanta Mahapatra
 pp. 5740-5753

 A regularized inverted perturbation approach
 method: Potential energy curve of the 
 4 1 state in Na2
 A. Grochola, P. Kowalczyk, W. Jastrzebski, 
 and A. Pashov
 pp. 5754-5760

 Spin–orbit ab initio study of alkyl halide 
 dissociation via electronic curve crossing
 D. Ajitha, M. Wierzbowska, R. Lindh, 
 and P. A. Malmqvist
 pp. 5761-5766

 Theoretical investigation of excited states of C3
 A. Terentyev, R. Scholz, M. Schreiber, and G. Seifert
 pp. 5767-5776

 Ab initio study of the reactions of 
 Ga(2P, 2S, and 2P) with silane
 J. H. Pacheco-Sanchez, H. Luna-Garcia, 
 and S. Castillo
 pp. 5777-5782

 The importance of spin-orbit coupling and 
 electron correlation in the rationalization
 of the ground state of the CUO molecule
 Ivan Infante and Lucas Visscher
 pp. 5783-5788

 The transition-state region of the O(3P) + O2(3) 
 potential energy surface
 Reinhard Schinke and Paul Fleurat-Lessard
 pp. 5789-5793

 Vibrational energy relaxation of naphthalene 
 in the S1 state in various gases
 Y. Kimura, D. Abe, and M. Terazima
 pp. 5794-5800

 The laser-induced fluorescence spectrum, 
 Renner–Teller effect, and molecular quantum 
 beats in the A 2i- 2i transition of the
 jet-cooled HCCSe free radical
 David A. Hostutler, Sheng-Gui He, 
 and Dennis J. Clouthier
 pp. 5801-5811

 Angular distributions for the F + H2HF + H 
 reaction: The role of the F spin-orbit excited 
 state and comparison with molecular 
 beam experiments
 Yi-Ren Tzeng and Millard H. Alexander
 pp. 5812-5820

 Hyperfine structures of the 2 3, 3 3, and 
 4 3 states of Na2
 Yaoming Liu, Li Li, Guenadiy Lazarov, 
 Angelos Lazoudis, A. Marjatta Lyyra, 
 and Robert W. Field
 pp. 5821-5827

 Low-energy electron collisions with
 sulfur hexafluoride, SF6
 C. Winstead and V. McKoy
 pp. 5828-5835

 Excitations in photoactive molecules
 from quantum Monte Carlo
 Friedemann Schautz, Francesco Buda, 
 and Claudia Filippi
 pp. 5836-5844

 Evidence for partial quenching of orbital 
 angular momentum upon complex
 formation in the infrared spectrum of 
 OH-acetylene
 Mark D. Marshall, James B. Davey, 
 Margaret E. Greenslade, and Marsha I. Lester
 pp. 5845-5851

 On the structure and physical origin of the
 interaction in H2Cl– and H2Br– van der
 Waals anion complexes
 Vladimir Luke, Michal Ilin, Viliam Laurinc, 
 and Stanislav Biskupi
 pp. 5852-5859

 Vibrational spectroscopy and intramolecular 
 dynamics of 1-butyne
 Alexander Portnov, Salman Rosenwaks, 
 and Ilana Bar
 pp. 5860-5867

 Photodissociation studies of CBr and CBr at 
 267 nm using ion velocity imaging
 Jamila R. Greene, Joseph S. Francisco, 
 Jianhua Huang, Dadong Xu, and William M. Jackson
 pp. 5868-5873

 Coupled-cluster connected quadruples and 
 quintuples corrections to the harmonic vibrational
 frequencies and equilibrium bond distances
 of HF, N2, F2, and CO
 Torgeir A. Ruden, Trygve Helgaker,
 Poul Jorgensen, and Jeppe Olsen
 pp. 5874-5884

 Modeling of configurations and third- nonlinear 
 optical properties of C36 and C34X2 (X = B,N)
 X.-D. Li, W.-D. Cheng, D.-S. Wu, Y.-Z. Lan, 
 H. Zhang, Y.-J. Gong, F.-F. Li, and J. Shen
 pp. 5885-5892

 Ab initio calculations for the photoelectron
 spectra of vanadium clusters
 Shen Li, M. M. G. Alemany, and 
 James R. Chelikowsky
 pp. 5893-5898

 Novel isomers of hexasulfur: Prediction of a 
 stable prism isomer and implications for the
 thermal reactivity of elemental sulfur
 Ming Wah Wong, Yana Steudel, and Ralf Steudel
 pp. 5899-5907

 Calculation of binary magnetic properties and
 potential energy curve in xenon dimer: Second 
 virial coefficient of 129Xe nuclear shielding
 Matti Hanni, Perttu Lantto, Nino Runeberg, 
 Jukka Jokisaari, and Juha Vaara
 pp. 5908-5919

 2A-2A detection of vibrationally excited HCO
 produced by the O(3P) + C2H4 reaction
Jennifer L. Gardner and Steven M. Miller
pp. 5920-5928

 Sound attenuation, shear viscosity, and mutual
diffusivity behavior in the nitroethane-cyclohexane 
critical mixture
R. Behrends, I. Iwanowski, M. Kosmowska,
A. Szala, and U. Kaatze
pp. 5929-5934

 Double-resonance versus pulsed Fourier transform
two-dimensional infrared spectroscopy: An 
experimental and theoretical comparison
Valentina Cervetto, Jan Helbing, 
Jens Bredenbeck, and Peter Hamm
pp. 5935-5942

 Transient two-dimensional infrared spectroscopy: 
 Exploring the polarization dependence
Jens Bredenbeck, Jan Helbing, and Peter Hamm
pp. 5943-5957

 Interrupted escape and the emergence of 
exponential relaxation
Vassiliy Lubchenko and Robert J. Silbey
pp. 5958-5976

 Infrared absorptions of the H2OH2 complex
trapped in solid neon
Daniel Forney, Marilyn E. Jacox, and Warren E. Thompson
pp. 5977-5984

 Theoretical study on isotope and temperature 
effect in hydronium ion using ab initio path
integral simulation
Masanori Tachikawa and Motoyuki Shiga
pp. 5985-5991

 Quantum effects in light and heavy liquid water: 
A rigid-body centroid molecular dynamics study
L. Hernandez de la Pena and P. G. Kusalik
pp. 5992-6002

 The nucleation rate of crystalline ice in 
 amorphous solid water
D. J. Safarik and C. B. Mullins
pp. 6003-6010

 Template copolymerization near a patterned 
 surface: Computer simulation
Anatoly V. Berezkin, Maxim A. Solov'ev, 
Pavel G. Khalatur, and Alexei R. Khokhlov
pp. 6011-6020

 Controlling of explicit internal signal stochastic 
resonance by external signal
Ya Ping Li, Pin Wang, and Qian Shu Li
pp. 6021-6025

 Solvation dynamics in triton-X-100 and triton-X-165
 micelles: Effect of micellar size and hydration
Manoj Kumbhakar, Sukhendu Nath, 
Tulsi Mukherjee, and Haridas Pal
pp. 6026-6033

 Electron hole formation in acidic zeolite catalysts
Xavier Solans-Monfort, Vicenc Branchadell, 
Mariona Sodupe, Marek Sierka, and Joachim Sauer
pp. 6034-6041

 Polymer translocation through a nanopore induced 
 by adsorption: Monte Carlo simulation of a coarse-grained model
Andrey Milchev, Kurt Binder, and Aniket Bhattacharya
pp. 6042-6051

 Effect of hydrodynamic interactions on the evolution 
 of chemically reactive ternary mixtures
Kevin Good, Olga Kuksenok, Gavin A. Buxton, 
Valeriy V. Ginzburg, and Anna C. Balazs
pp. 6052-6063

 Statistical mechanics of worm-like polymers
 from a new generating function
Gustavo A. Carri and Marcelo Marucho
pp. 6064-6077

 Structural properties of charge-stabilized 
 ferrofluids under a magnetic field: 
 A Brownian dynamics study
G. Meriguet, M. Jardat, and P. Turq
pp. 6078-6085

 Wavelength dependence of first molecular 
 hyperpolarizability of a dendrimer in solution
Oliver Y.-H. Tai, C. H. Wang, H. Ma, and Alex K.-Y. Jen
pp. 6086-6092

 Observations on the eigenspectrum of the
linearized Doi equation with application to 
numerical simulations of liquid crystal suspensions
Arvind Gopinath, Robert C. Armstrong, 
and Robert A. Brown
pp. 6093-6094

 Confirmation of the metastability of HF (v = 1) 
 in helium nanodroplets
C. M. Lindsay, W. K. Lewis, and R. E. Miller
pp. 6095-6096