The Journal of Chemical Physics, 2004, V 120, N 18, 8 May.

COMMUNICATIONS

TE The vibrational Stokes shift of water (HOD in D_{2}O)
AU Zhaohui Wang, Yoonsoo Pang, and Dana D.Dlott
PP 8345-8348

TE Broadband rotational resonance in solid state NMR spectroscopy
AU Jerry C.C.Chan and Robert Tycko
PP 8349-8352

	ARTICLES

Theoretical Methods and Algorithms

TE Excitation energies for a benchmark set of molecules obtained
   within time-dependent current-density functional theory using
   the Vignale-Kohn functional
AU M.van Faassen and P.L.de Boeij
PP 8353-8363

TE The spin-unrestricted molecular Kohn-Sham solution and the
   analogue of Koopmans's theorem for open-shell molecules
AU O.V.Gritsenko and E.J.Baerends
PP 8364-8372

TE Disentangling multidimensional femtosecond spectra of excitons
   by pulse shaping with coherent control
AU Darius Abramavicius and Shaul Mukamel
PP 8373-8378

TE Technique for incorporating the density functional Hessian into
   the geometry optimization of biomolecules, solvated molecules,
   and large floppy molecules
AU R.Chang, P.A.Barile, and P.E.Maslen
PP 8379-8388

TE Complex dynamics in a periodically perturbed electro-chemical
   system
AU Yu Jiang, Shi-Hai Dong, and M.Lozada-Cassou
PP 8389-8394

TE Independent particle theory with electron correlation
AU Ariana Beste and Rodney J.Bartlett
PP 8395-8404

TE Full configuration interaction calculation of Be_{3}
AU Jose Miguel Junquera-Hernandez, Jose Sanchez-Marin,
   Gian Luigi Bendazzoli, and Stefano Evangelisti
PP 8405-8411

TE Finite-size scaling for critical conditions for stable
   quadrupole-bound anions
AU Alejandro Ferron, Pablo Serra, and Sabre Kais
PP 8412-8419

TE Derivation of the electronic nonadiabatic coupling field in
   molecular systems: An algebraic-vectorial approach
AU T.Vertesi, A.Vibok, G.J.Halasz, and M.Baer
PP 8420-8424

TE A long-range-corrected time-dependent density functional theory
AU Yoshihiro Tawada, Takao Tsuneda, Susumu Yanagisawa,
   Takeshi Yanai, and Kimihiko Hirao
PP 8425-8433

TE Spectrally resolved femtosecond two-color three-pulse photon
   echoes: Study of ground and excited state dynamics in molecules
AU Lap Van Dao, Craig Lincoln, Martin Lowe, and Peter Hannaford
PP 8434-8442

Gas Phase Dynamics and Structure: Spectroscopy,
Molecular Interactions, Scattering, and Photochemistry

TE Intracluster stereochemistry in van der Waals complexes: Steric
   effects in ultraviolet photodissociation of state-selected
   Ar-HOD/H_{2}O
AU Ondrej Votava, Stuart R.Mackenzie, and David J.Nesbitt
PP 8443-8452

TE Hydrogen bonds in 1,4-dioxane/ammonia binary clusters
AU Tujin Shi, Jianhong Ge, Yunwu Zhang, and Qihe Zhu
PP 8453-8462

TE First-principles study of the electronic structures of
   icosahedral Ti_{N} (N=13,19,43,55) clusters
AU Shan-Ying Wang, Jing-Zhi Yu, Hiroshi Mizuseki, Jia-An Yan,
   Yoshiyuki Kawazoe, and Chong-Yu Wang
PP 8463-8468

TE Heuristic overlap-exchange model of noble gas chemical shifts
AU Frank J.Adrian
PP 8469-8475

TE Vacuum ultraviolet pulsed field ionization study of ND_{3}:
   Accurate thermochemistry for the ND_{2}-ND_{2}^{+} and
   ND_{3}-ND_{3}^{+} system
AU X.-M.Qian, K.-C.Lau, G.Z.He, C.Y.Ng, and M.Hochlaf
PP 8476-8484

TE Angle-energy distributions of Penning ions in crossed molecular
   beams. IV. He^{*}(2 ^{1}S,2 ^{3}S)+H_{2}-->He+H_{2}^{+}+e^{-}
AU Keerti Gulati, Elizabeth J.Longley, Michael J.Dorko,
   Kyle L.Bittinger, and P.E.Siska
PP 8485-8493

TE Photodissociation spectroscopy and dynamics of the CH_{2}CFO
   radical
AU Alexandra A.Hoops, Jason R.Gascooke, Kathryn E.Kautzman,
   Ann Elise Faulhaber, and Daniel M.Neumark
PP 8494-8504

TE Inelastic electron interaction (attachment/ionization) with
   deoxyribose
AU S.Ptasinska, S.Denifl, P.Scheier, and T.D.Maerk
PP 8505-8511

TE Si_{2}CN: A stable nitrogen-containing radical with cyclic
   ground state
AU Guang-Hui Chen, Yi-Hong Ding, Xu-Ri Huang, Jian-Kang Yu, and
   Chia-Chung Sun
PP 8512-8520

TE Hydrogen bond-induced vibronic mode mixing in benzoic acid
   dimer: A laser-induced fluorescence study
AU Chayan K.Nandi and Tapas Chakraborty
PP 8521-8527

TE Reaction of formaldehyde cation with molecular hydrogen: Effects
   of collision energy and H_{2}CO^{+} vibrations
AU Jianbo Liu and Scott L.Anderson
PP 8528-8536

TE Quantum scattering calculation of the O(^{1}D)+HBr reaction
AU Bi-Yu Tang, Qian-Kun Tang, Mao-Du Chen, Ke-Li Han, and
   John Z.H.Zhang
PP 8537-8543

TE Is the HCCS radical linear in the excited state?
AU Sheng-Gui He and Dennis J.Clouthier
PP 8544-8554

TE Ion rotational distributions following vibrational
   autoionization of the Rydberg states of water
AU W.L.Glab and S.T.Pratt
PP 8555-8566

TE Double tunneling in dipole bound anions: A model study
AU Florian Dufey
PP 8567-8574

TE Intermolecular potential energy surface and rovibrational
   spectra of the He-N_{2}O complex from ab initio calculations
AU Yanzi Zhou and Daiqian Xie
PP 8575-8581

TE Fluorobenzene-argon ground-state intermolecular potential energy
   surface
AU Jose Luis Cagide Fajin, Javier Lopez Cacheiro, Berta Fernandez,
   and Jan Makarewicz
PP 8582-8586

TE The Jahn-Teller effect in the lower electronic states of benzene
   cation. III. The ground-state vibrations of C_{6}H_{6}^{+} and
   C_{6}D_{6}^{+}
AU Andrew B.Burrill, You K.Chung, Heather A.Mann, and
   Philip M.Johnson
PP 8587-8599

TE H and D release in 243.1 nm photolysis of vibrationally excited
   3nu_{1}, 4nu_{1}, and 4nu_{CD} overtones of propyne-d_{3}
AU Yuval Ganot, Salman Rosenwaks, and Ilana Bar
PP 8600-8607

TE A first-principles density-functional calculation of the
   electronic and vibrational structure of the key melanin monomers
AU B.J.Powell, T.Baruah, N.Bernstein, K.Brake, Ross H.McKenzie,
   P.Meredith, and M.R.Pederson
PP 8608-8615

TE Semiclassical calculations of collision line broadening in Raman
   spectra of N_{2} and CO mixtures
AU Mikael Afzelius, Per-Erik Bengtsson, and Jeanine Bonamy
PP 8616-8623

TE Correlated ab initio calculations of spectroscopic parameters of
   SnO within the framework of the higher-order generalized
   Douglas-Kroll transformation
AU Alexander Wolf, Markus Reiher, and Bernd Artur Hess
PP 8624-8631

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

TE Calculation of near-edge x-ray-absorption fine structure at
   finite temperatures: Spectral signatures of hydrogen bond
   breaking in liquid water
AU Balazs Hetenyi, Filippo De Angelis, Paolo Giannozzi, and
   Roberto Car
PP 8632-8637

TE Nuclear spin relaxation of mesogenic fluids in spherical
   microcavities
AU Marija Vilfan and Martin Vuk
PP 8638-8644

TE Probing C-H...X hydrogen bonds in amide-functionalized
   imidazolium salts under high pressure
AU Kwang Ming Lee, Hai-Chou Chang, Jyh-Chiang Jiang, Li-Chuan Lu,
   Chia-Jung Hsiao, Yi-Ting Lee, Sheng Hsien Lin, and Ivan J.B.Lin
PP 8645-8650

TE On the mode-coupling theory of vibrational line broadening in
   near-critical fluids
AU C.P.Lawrence and J.L.Skinner
PP 8651-8661

TE General kinetic laws of monomolecular-bimolecular reaction A+BC
   in solutions
AU A.B.Doktorov, A.A.Kadetov, and A.A.Kipriyanov
PP 8662-8670

TE Polymorphism in simple liquids: A Gibbs ensemble Monte Carlo
   study
AU Benedetto Pellicane, Giuseppe Pellicane, and Gianpietro Malescio
PP 8671-8675

TE Thermal conductivity of molten alkali halides from equilibrium
   molecular dynamics simulations
AU N.Galamba, C.A.Nieto de Castro, and J.F.Ely
PP 8676-8682

Surfaces, Interfaces, and Materials

TE Electron solvation by highly polar molecules: Density functional
   theory study of atomic sodium interaction with water, ammonia,
   and methanol
AU Y.Ferro, A.Allouche, and V.Kempter
PP 8683-8691

TE Electron solvation by polar molecules: The interaction of Na
   atoms with solid methanol films studied with MIES and density
   functional theory calculations
AU A.Borodin, O.Hoefft, U.Kahnert, V.Kempter, Y.Ferro, and
   A.Allouche
PP 8692-8697

TE Reactivity of Al_{3}O_{3}^{-} cluster toward H_{2}O studied by
   density functional theory
AU F.Ahu Akin and Caroline Chick Jarrold
PP 8698-8706

TE Surface tension of quantum fluids from molecular simulations
AU Xiongce Zhao, J.Karl Johnson, and Craig E.Rasmussen
PP 8707-8715

TE Effect of the erbium dopant architecture on the femtosecond
   relaxation dynamics of silicon nanocrystals
AU A.C.S.Samia, Y.Lou, C.Burda, R.A.Senter, and J.L.Coffer
PP 8716-8723

TE Effects of resolution and friction in the interpretation of QHAS
   measurements
AU A.P.Jardine, J.Ellis, and W.Allison
PP 8724-8733

TE Ab initio many-body investigation of structure and stability of
   two-fold rings in silicates
AU A.B.Mukhopadhyay, M.Dolg, and C.Oligschleger
PP 8734-8739

TE Molecular exchange through vesicle membranes: A pulsed field
   gradient nuclear magnetic resonance study
AU Anja Rumplecker, Stephan Foerster, Manfred Zaehres, and
   Christian Mayer
PP 8740-8747

TE Internal stochastic resonance under two-parameter modulation in
   intercellular calcium ion oscillations
AU Ya Ping Li and Qian Shu Li
PP 8748-8752

TE The adsorption and dissociation of Cl_{2} on the MgO (001)
   surface with vacancies: Embedded cluster model study
AU Yi-Jun Xu, Jun-Qian Li, Yong-Fan Zhang, and Wen-Kai Chen
PP 8753-8760

TE Hot-atom versus Eley-Rideal dynamics in hydrogen recombination
   on Ni(100). I. The single-adsorbate case
AU R.Martinazzo, S.Assoni, G.Marinoni, and G.F.Tantardini
PP 8761-8771

TE Mechanism of linear and nonlinear optical effects of
   chalcopyrite AgGaX_{2} (X=S, Se, and Te) crystals
AU Lei Bai, Zheshuai Lin, Zhizhong Wang, Chuangtian Chen, and
   Ming-Hsien Lee
PP 8772-8778

TE Contact area between a viscoelastic solid and a hard, randomly
   rough, substrate
AU B.N.J.Persson, O.Albohr, C.Creton, and V.Peveri
PP 8779-8793

TE Quantum trajectories in atom-surface scattering with single
   adsorbates: The role of quantum vortices
AU A.S.Sanz, F.Borondo, and S.Miret-Artes
PP 8794-8806

Polymers, Biopolymers, and Complex Systems

TE Electrolyte-induced collapse of a polyelectrolyte brush
AU M.Biesalski, D.Johannsmann, and J.Ruehe
PP 8807-8814

TE Molecular structure-dynamics relationships in glassy
   poly(isophthalamide)s as revealed by wide angle x-ray
   scattering, dielectric loss spectroscopy, and molecular modelling
AU C.Alvarez, A.E.Lozano, J.de Abajo, J.G.de la Campa, M.J.Capitan,
   and T.A.Ezquerra
PP 8815-8823

TE Aging in short-ranged attractive colloids: A numerical study
AU G.Foffi, E.Zaccarelli, S.Buldyrev, F.Sciortino, and P.Tartaglia
PP 8824-8830

TE Static and dynamic properties of tethered chains at adsorbing
   surfaces: A Monte Carlo study
AU Radu Descas, Jens-Uwe Sommer, and Alexander Blumen
PP 8831-8840

TE An investigation of a sol-gel/melt transition: The
   poly(ethyleneoxide)/methanol/LiClO_{4} system
AU Shufu Peng, J.C.Selser, R.Bogoslovov, and G.Piet
PP 8841-8852

TE Relative importance of local and collective effects in the
   distortivity of one-dimensional chains
AU Vincent Robert and Jean-Paul Malrieu
PP 8853-8861

TE Moments and distribution function of polyelectrolyte chains
AU Luigi Cannavacciuolo and Jan Skov Pedersen
PP 8862-8865

	LETTERS TO THE EDITOR

Notes

TE Pure intermolecular vibrational relaxation of the OH bending
   mode of water molecules
AU Gerhard Seifert, Toralf Patzlaff, and Heinrich Graener
PP 8866-8867

Comments

TE Comment on "Equations of state for fluids: The Dieterici
   approach revisited" [J. Chem. Phys., v.115, 1460 (2001)]
AU I.Cachadin~a, A.Mulero, and M.Silbert
PP 8868-8869

TE Response to "Comment on `Equations of state for fluids: The
   Dieterici approach revisited'" [J. Chem. Phys., v.115, 1460
   (2001)]
AU Richard J.Sadus
PP 8870

Errata

TE Publisher's Note: "Coupled folding-binding versus docking: A
   lattice model study" [J. Chem. Phys., v.120, 3983 (2004)]
AU Nitin Gupta and Anders Irbaeck
PP 8871