The Journal of Chemical Physics, 2004, V 121, N 24, December 15 .


COMMUNICATIONS

Predissociation spectroscopy of the argon-solvated H5O "zundel" cation in the 1000–1900 cm–1 region Jeffrey M. Headrick, Joseph C. Bopp, and Mark A. Johnson pp. 11523-11526 Near-infrared electronic spectrum of CH Jennifer L. Gottfried and Takeshi Oka pp. 11527-11529 Real-time detection of doorway states in the intramolecular vibrational energy redistribution of the OH/OD stretch vibration of phenol Yuji Yamada, Naohiko Mikami, and Takayuki Ebata pp. 11530-11534
ARTICLES

Theoretical Methods and Algorithms
Using preconditioned adaptive step size Runge-Kutta methods for solving the time-dependent Schrodinger equation Jean Christophe Tremblay and Tucker Carrington, Jr. pp. 11535-11541 Curvy-steps approach to constraint-free extended-Lagrangian ab initio molecular dynamics, using atom-centered basis functions: Convergence toward Born–Oppenheimer trajectories John M. Herbert and Martin Head-Gordon pp. 11542-11556 A ground state potential energy surface for H2 using Monte Carlo methods S. A. Alexander and R. L. Coldwell pp. 11557-11561 The curvature of the conical intersection seam: An approximate second- analysis Martin J. Paterson, Michael J. Bearpark, Michael A. Robb, and Lluis Blancafort pp. 11562-11571 Semiclassical Liouville method for the simulation of electronic transitions: Single ensemble formulation Eduardo Roman and Craig C. Martens pp. 11572-11580 The "JK-only" approximation in density matrix functional and wave function theory Christian Kollmar pp. 11581-11586 Multiresolution quantum chemistry: Basic theory and initial applications Robert J. Harrison, George I. Fann, Takeshi Yanai, Zhengting Gan, and Gregory Beylkin pp. 11587-11598 HEAT: High accuracy extrapolated ab initio thermochemistry Attila Tajti, Peter G. Szalay, Attila G. Csaszar, Mihaly Kallay, Jurgen Gauss, Edward F. Valeev, Bradley A. Flowers, Juana Vazquez, and John F. Stanton pp. 11599-11613 Gas Phase Dynamics and Structure: Spectroscopy, Molecular Interactions, Scattering, and Photochemistry Photochemistry of ethylene: A multireference configuration interaction investigation of the excited-state energy surfaces M. Barbatti, J. Paier, and H. Lischka pp. 11614-11624 Investigating the M*He exciplexes, M = {Li,Na,K,Rb,Cs,Fr}: Density functional approach Mohamed Zbiri and Claude Daul pp. 11625-11628 Study of ab initio molecular data for inelastic and reactive collisions involving the H quasimolecule P. Barragan, L. F. Errea, A. Macias, L. Mendez, I. Rabadan, A. Riera, J. M. Lucas, and A. Aguilar pp. 11629-11638 Zeeman effect in CaF(23/2) R. V. Krems, D. Egorov, J. S. Helton, K. Maussang, S. V. Nguyen, and J. M. Doyle pp. 11639-11644 Photodissociation of laboratory oriented molecules: Revealing molecular frame properties of nonaxial recoil Alrik J. van den Brom, T. Peter Rakitzis, and Maurice H. M. Janssen pp. 11645-11652 Absolute electron-impact total ionization cross sections of chlorofluoromethanes Roberto Martinez, Borja Sierra, Carolina Redondo, Maria N. Sanchez Rayo, and Fernando Castano pp. 11653-11660 A density functional study on nitrogen-doped carbon clusters CnN (n = 1–8) Mingdan Chen, Jianwen Liu, Li Dang, Qianer Zhang, and C. T. Au pp. 11661-11667 The triplet state of cytosine and its derivatives: Electron impact and quantum chemical study Robert Abouaf, Jacqueline Pommier, Henri Dunet, Phung Quan, Pham-Cam Nam, and Minh Tho Nguyen pp. 11668-11674 Lifetime of reactive scattering resonances: Q-matrix analysis and angular momentum dependence for the F + H2 reaction by the hyperquantization algorithm Vincenzo Aquilanti, Simonetta Cavalli, Andrea Simoni, Antonio Aguilar, Josep Maria Lucas, and Dario De Fazio pp. 11675-11690 Steric asymmetry and lambda-doublet propensities in state-to-state rotationally inelastic scattering of NO(21/2) with He Marc J. L. de Lange, Steven Stolte, Craig A. Taatjes, Jacek Kos, Gerrit C. Groenenboom, and Ad van der Avoird pp. 11691-11701 Crossed beams and theoretical studies of the dynamics of hyperthermal collisions between Ar and ethane Amy L. Brunsvold, Donna J. Garton, Timothy K. Minton, Diego Troya, and George C. Schatz pp. 11702-11714 The rotational spectrum and dynamical structure of LiOH and LiOD: A combined laboratory and ab initio study Kelly J. Higgins, Samuel M. Freund, William Klemperer, Aldo J. Apponi, and Lucy M. Ziurys pp. 11715-11730 The Huggins band of ozone: A theoretical analysis Zheng-Wang Qu, Hui Zhu, Sergy Yu. Grebenshchikov, Reinhard Schinke, and Stavros C. Farantos pp. 11731-11745 Vibrational mode and collision energy effects on reaction of H2CO+ with C2D4 Jianbo Liu, Brian Van Devener, and Scott L. Anderson pp. 11746-11759 Chemiluminescent reactions of manganese with fluorine: Influence of dynamics on product energy partitioning in vibration and rotation of MnF*(b,c) Karen M. Green and John M. Parson pp. 11760-11770 Collisionally assisted, highly selective laser isotope separation of carbon-13 M. Polianski, O. V. Boyarkin, and T. R. Rizzo pp. 11771-11779 Dispersed fluorescence spectroscopy of primary and secondary alkoxy radicals Jin Jin, Ilias Sioutis, Gyorgy Tarczay, Sandhya Gopalakrishnan, Andrew Bezant, and Terry A. Miller pp. 11780-11797 First principles determination of the bound levels of HeLi– Ben Backlund, Alex Shih, and Gregory I. Gellene pp. 11798-11801 Two-photon state selection and angular momentum polarization probed by velocity map imaging : Application to H atom photofragment angular distributions from the photodissociation of two-photon state selected HCl and HBr Sergei Manzhos, Constantin Romanescu, Hans-Peter Loock, and Jonathan G. Underwood pp. 11802-11809 High-resolution millimeter wave spectroscopy and multichannel quantum defect theory of the hyperfine structure in high Rydberg states of molecular hydrogen H2 A. Osterwalder, A. Wuest, F. Merkt, and Ch. Jungen pp. 11810-11838 Intermolecular potential energy surface and spectra of He–HCl with generalization to other rare gas–hydrogen halide complexes Garold Murdachaew, Krzysztof Szalewicz, Hao Jiang, and Zlatko Bai pp. 11839-11855 Condensed Phase Dynamics, Structure, and Thermodynamics: Spectroscopy, Reactions, and Relaxation Thermodynamic anomalies in a lattice model of water M. Pretti and C. Buzano pp. 11856-11866 Driving force and composition for multicomponent gas hydrate nucleation from supersaturated aqueous solutions Mark R. Anklam and Abbas Firoozabadi pp. 11867-11875 Tunneling of excess electron from free and trapped states S. G. Fedorenko and A. I. Burshtein pp. 11876-11884 Density functional calculation of the electronic absorption spectrum of Cu+ and Ag+ aqua ions Leonardo Bernasconi, Jochen Blumberger, Michiel Sprik, and Rodolphe Vuilleumier pp. 11885-11899 The matrix-isolated molecular complexes CO/XF (X = Cl,Br,I) and the molecular structure of FC(O)Br Placido Garcia, Helge Willner, Heinz Oberhammer, and Joseph S. Francisco pp. 11900-11906 Formation of high density amorphous ice by decompression of ice VII and ice VIII at 135 K Carl McBride, Carlos Vega, Eduardo Sanz, and Jose L. F. Abascal pp. 11907-11911 Nonlinear interactions in the density fingering of an acidity front Tamas Bansagi, Jr., Dezso Horvath, and Agota Toth pp. 11912-11915 Proton dynamics in the perchloric acid clathrate hydrate HClO4·5.5H2O Arnaud Desmedt, Frank Stallmach, Ruep E. Lechner, Dominique Cavagnat, Jean-Claude Lassegues, Francois Guillaume, Joseph Grondin, and Miguel A. Gonzalez pp. 11916-11926 Nuclear magnetic resonance proton dipolar relaxation in thermotropic liquid crystals: A quantum theoretical approach R. C. Zamar and O. Mensio pp. 11927-11941
Surfaces, Interfaces, and Materials
Coarse-grained simulations of lipid bilayers Mark J. Stevens pp. 11942-11948 Long range interactions on wires: A reciprocal space based formalism Peter Minary, Joseph A. Morrone, Dawn A. Yarne, Mark E. Tuckerman, and Glenn J. Martyna pp. 11949-11956 Phase behavior of ionic fluids in slitlike pores: A density functional approach for the restricted primitive model O. Pizio, A. Patrykiejew, and S. Sokoowski pp. 11957-11964 Inelastic electron tunneling spectroscopy in molecular junctions: Peaks and dips Michael Galperin, Mark A. Ratner, and Abraham Nitzan pp. 11965-11979 The vaporization rate of ice at temperatures near its melting point Vlad Sadtchenko, M. Brindza, M. Chonde, B. Palmore, and R. Eom pp. 11980-11992 Conformation selective assembly of carboxyphenyl substituted porphyrins on Au (111) Takashi Yokoyama, Toshiya Kamikado, Shiyoshi Yokoyama, and Shinro Mashiko pp. 11993-11997 Effect of electron-phonon coupling on the conductance of a one-dimensional molecular wire S. Lakshmi and Swapan K. Pati pp. 11998-12004 Electron spectroscopy and scanning tunneling microscopy study of quasi-two-dimensional freezing at the liquid/vapor interface of Ga-Bi alloys A. Issanin, A. Turchanin, and W. Freyland pp. 12005-12009 Growth of nanocrystalline MoO3 on Au(111) studied by in situ scanning tunneling microscopy Monika M. Biener, Juergen Biener, Richard Schalek, and Cynthia M. Friend pp. 12010-12016 Molecular dynamics and density functional theory simulations of matrix deposition. II. Absolute site structure assignment for porphyrin in xenon Alexander Kyrychenko, Alexander Gorski, and Jacek Waluk pp. 12017-12025
Polymers, Biopolymers, and Complex Systems
Structural investigations of polymer electrolyte poly(propyleneoxide)-LiClO4 using diffraction experiments and reverse Monte Carlo simulation P. Carlsson, D. Andersson, J. Swenson, R. L. McGreevy, W. S. Howells, and L. Borjesson pp. 12026-12037 Landau model of the direct isotropic to smectic-C phase transition in antiferroelectric liquid crystals Prabir K. Mukherjee and Frank Giesselmann pp. 12038-12043 Low-temperature ing effects in diblock copolymer melts from lattice simulation S. Wooszczuk, M. Banaszak, S. Jurga, T. Pakula, and M. Radosz pp. 12044-12049 Viscoelastic properties of dendrimers in the melt from nonequlibrium molecular dynamics Jaroslaw T. Bosko, B. D. Todd, and Richard J. Sadus pp. 12050-12059 Nucleation free energy of pore formation in an amphiphilic bilayer studied by molecular dynamics simulations T. V. Tolpekina, W. K. den Otter, and W. J. Briels pp. 12060-12066 Isotropic-nematic transition of hard rods immersed in random sphere matrices Matthias Schmidt and Marjolein Dijkstra pp. 12067-12073 Nonanalytic curvature contributions to solvation free energies: Influence of drying R. Evans, J. R. Henderson, and R. Roth pp. 12074-12084 Effect of encaged aromatic guests on the shape and connectivity of molecular cavity in crystalline polystyrene evaluated by molecular simulations Yoshinori Tamai and Mitsuhiro Fukuda pp. 12085-12093 Entangled polymers in condensed phases E. Orlandini and S. G. Whittington pp. 12094-12099 Effective charge of colloidal particles Alexandre Diehl and Yan Levin pp. 12100-12103 The role of plastic -hairpin and weak hydrophobic core in the stability and unfolding of a full sequence design protein Hongxing Lei and Yong Duan pp. 12104-12111
LETTERS TO THE EDITOR

Notes
Statistical mechanics of wormlike polymers from a new generating function. II. The force-elongation relationship Gustavo A. Carri pp. 12112-12114
Comments
Comment on "New phase for one-component hard spheres" [J. Chem. Phys. 120, 11686 (2004)] Ronald Blaak, Hartmut Lowen, and Jean-Louis Barrat pp. 12115-12116 Response to "Comment on: `New phase for one-component hard spheres' " [J. Chem. Phys. 120, 11686 (2004)] Guang-Wen Wu and Richard J. Sadus pp. 12117-12118
Errata
Erratum: "Photodissociation of polarized diatomic molecules in the axial recoi l limit: Control of atomic polarization" [J. Chem. Phys. 113, 7119 (2000)] Jonathan G. Underwood and Ivan Powis pp. 12119-12120