COMMUNICATIONS

Dramatic relativistic effects in atomization energy and volatility of the superheavy Hassium tetroxide and OsO4 Gulzari L. Malli pp. 10441-10443 Fiber-loop ring-down spectroscopy R. Stephen Brown, Igor Kozin, Zhaoguo Tong, Richard D. Oleschuk, and Hans-Peter Loock pp. 10444-10447 Entanglement effects in mode coupling theories of polymers Kunimasa Miyazaki and Arun Yethiraj pp. 10448-10451

ARTICLES

Theoretical Methods and Algorithms Designing reversible measure invariant algorithms with applications to molecular dynamics Fre'de'ric Legoll and Re'gis Monneau pp. 10452-10464 Validation and assessment of an accurate approach to the correlation problem in density functional theory: The Kriger-Chen-Iafrate-Savin model Julien Toulouse, Andreas Savin, and Carlo Adamo pp. 10465-10473 On quantum trajectories and an uncertainty relation Frank McLafferty pp. 10474-10477 Pseudo Jahn-Teller origin of instability of molecular high-symmetry configurations: Novel numerical method and results Isaac B. Bersuker, Nikolai B. Balabanov, David Pekker, and James E. Boggs pp. 10478-10486 On using potential, gradient, and Hessian data in least squares fits of potentials: Application and tests for H2O Tiao Xie and Joel M. Bowman pp. 10487-10492 Interelectronic angle densities of atoms Toshikatsu Koga pp. 10493-10498 Benchmark calculations on high-dimensional Henon-Heiles potentials with the multi-configuration time dependent Hartree (MCTDH) method M. Nest and H.-D. Meyer pp. 10499-10505 Electron correlation and noninteracting v-representability in density functional theory: The Be isoelectronic series Robert C. Morrison pp. 10506-10511 Development of first-principles interaction model potentials. An application to the study of the bromide hydration Regla Ayala, Jose' M. Marti'nez, Rafael R. Pappalardo, Humberto Saint-Marti'n, Ivan Ortega-Blake, and Enrique Sa'nchez Marcos pp. 10512-10524 A novel perturbation-based complete active space-self-consistent-field algorithm: Application to the direct calculation of localized orbitals Celestino Angeli, Stefano Evangelisti, Renzo Cimiraglia, and Daniel Maynau pp. 10525-10533 Optimization of quantum mechanical molecular mechanical partitioning schemes: Gaussian delocalization of molecular mechanical charges and the double link atom method Debananda Das, Kirsten P. Eurenius, Eric M. Billings, Paul Sherwood, David C. Chatfield, Milan Hodoscek, and Bernard R. Brooks pp. 10534-10547 Accurate correlation consistent basis sets for molecular core-valence correlation effects: The second row atoms Al-Ar, and the first row atoms B-Ne revisited Kirk A. Peterson and Thom H. Dunning, Jr. pp. 10548-10560 Are the maximum hardness and minimum polarizability principles always obeyed in nontotally symmetric vibrations? Miquel Torrent-Sucarrat, Josep M. Luis, Miquel Duran, and Miquel Sola` pp. 10561-10570 On the use of ab initio interaction energies for the accurate calculation of thermodynamic properties Stephen L. Garrison and Stanley I. Sandler pp. 10571-10580Gas Phase Dynamics and Structure: Spectroscopy, Molecular Interactions, Scattering, and Photochemistry Water vapor millimeter wave foreign continuum: A Lanczos calculation in the coordinate representation Q. Ma and R. H. Tipping pp. 10581-10596 Density functional theory investigation of gold cluster geometry and gas-phase reactivity with O2 David H. Wells, Jr., W. Nicholas Delgass, and Kendall T. Thomson pp. 10597-10603 HPO does not follow Walsh's rules! Improved molecular structures from the spectroscopy of jet-cooled HPO and DPO Brandon S. Tackett and Dennis J. Clouthier pp. 10604-10612 Experimental and computational study of the new gaseous molecules OMnF and OMnF2 G. Balducci, M. Campodonico, G. Gigli, G. Meloni, and S. Nunziante Cesaro pp. 10613-10620 The application of a vacuum ultraviolet Fourier transform spectrometer and synchrotron radiation source to measurements of: V. The [beta] (11,0) band of NO J. Rufus, K. Yoshino, A. P. Thorne, J. E. Murray, T. Imajo, K. Ito, and T. Matsui pp. 10621-10626 Ab initio study of C60-silicon clusters B. Masenelli, F. Tournus, P. Me'linon, A. Pe'rez, and X. Blase pp. 10627-10634 Ab initio study of the resonant electron attachment to the F2 molecule V. Brems, T. Beyer, B. M. Nestmann, H.-D. Meyer, and L. S. Cederbaum pp. 10635-10647 Positive charge distribution in (benzene)1(toleune) [_{2}^{+}] and (benzene)2(toluene) [_{1}^{+}] studied by photodissociation spectroscopy Yoshiya Inokuchi, Kazuhiko Ohashi, Hiroshi Sekiya, and Nobuyuki Nishi pp. 10648-10653 Calculation of the Jahn-Teller effect in benzene cation: Application to spectral analysis Brian E. Applegate and Terry A. Miller pp. 10654-10674 Tests of potential energy surfaces for H + CH4 [<-->] CH3 + H2: Deuterium and muonium kinetic isotope effects for the forward and reverse reaction Jingzhi Pu and Donald G. Truhlar pp. 10675-10687 The infrared and ultraviolet spectra of single conformations of methyl-capped dipeptides: N-acetyl tryptophan amide and N-acetyl tryptophan methyl amide Brian C. Dian, Asier Longarte, Sebastien Mercier, David A. Evans, David J. Wales, and Timothy S. Zwier pp. 10688-10702 Resonant two-photon ionization spectroscopy of NiC Dale J. Brugh and Michael D. Morse pp. 10703-10714 Structures of metallic clusters: Mono- and polyvalent metals S. K. Lai, P. J. Hsu, K. L. Wu, W. K. Liu, and M. Iwamatsu pp. 10715-10725Condensed Phase Dynamics, Structure, and Thermodynamics: Spectroscopy, Reactions, and Relaxation Thermodynamic consistency and integral equations for the liquid structure F. E. Leys, N. H. March, and D. Lamoen pp. 10726-10729 Diffusion of small light particles in a solvent of large massive molecules Rajesh K. Murarka, Sarika Bhattacharyya, and Biman Bagchi pp. 10730-10738 Effects of nucleation transience on crystallization kinetics under strongly nonequilibrium conditions Marios D. Demetriou, Nasr M. Ghoniem, and Adrienne S. Lavine pp. 10739-10743 Excited singlet (S1) state interactions of calixarenes with chloroalkanes: A combination of concerted and stepwise dissociative electron transfer mechanism J. Mohanty, H. Pal, S. K. Nayak, S. Chattopadhyay, and A. V. Sapre pp. 10744-10751 High-frequency vibrational energy relaxation in liquids: The foundations of instantaneous-pair theory and some generalizations Yuqing Deng, Branka M. Ladanyi, and Richard M. Stratt pp. 10752-10767Surfaces, Interfaces, and Materials Membrane deformation and the elastic energy of insertion: Perturbation of membrane elastic constants due to peptide insertion Michael B. Partenskii and Peter C. Jordan pp. 10768-10776 Low melting temperature and liquid surface layering for pair potential models E. Velasco, P. Tarazona, M. Reinaldo-Falaga'n, and E. Chaco'n pp. 10777-10788 Filling and emptying kinetics of carbon nanotubes in water Aparna Waghe, Jayendran C. Rasaiah, and Gerhard Hummer pp. 10789-10795 Amorphous silica between confining walls and under shear: A computer simulation study Ju"rgen Horbach and Kurt Binder pp. 10796-10804 ion of atomic hydrogen by atomic deuterium from an amorphous hydrogenated silicon surface Sumit Agarwal, Akihiro Takano, M. C. M. van de Sanden, Dimitrios Maroudas, and Eray S. Aydil pp. 10805-10816 Numerical computation of tunneling fluxes Michael Galperin, Sivan Toledo, and Abraham Nitzan pp. 10817-10826 Close packed transitions in slit-shaped pores: Density functional theory study of methane adsorption capacity in carbon T. X. Nguyen, S. K. Bhatia, and D. Nicholson pp. 10827-10836 On the electrostatic potential profile in biased molecular wires Abraham Nitzan, Michael Galperin, Gert-Ludwig Ingold, and Hermann Grabert pp. 10837-10841 Structure of the water ice surface studied by x-ray absorption spectroscopy at the O K-edge Ph. Parent, C. Laffon, C. Mangeney, F. Bournel, and M. Tronc pp. 10842-10851 Kinetic parameters of CO adsorbed on Pt(111) studied by in situ high resolution x-ray photoelectron spectroscopy M. Kinne, T. Fuhrmann, C. M. Whelan, J. F. Zhu, J. Pantfo"rder, M. Probst, G. Held, R. Denecke, and H.-P. Steinru"ck pp. 10852-10859 Charge-dipole energy in imperfect molecular crystals: Application to carbazole in anthracene D. Tsiaousis and R. W. Munn pp. 10860-10868Polymers, Biopolymers, and Complex Systems Sequence dependence of polymer dynamics in quenched disordered media: Weak attraction facilitates transport Sung-Joo E. Lee and Arup K. Chakraborty pp. 10869-10876 Femtosecond excitation tuning and site energy memory of population transfer in poly(p-phenylenevinylene): Gated luminescence experiments and simulation J. Sperling, F. Milota, A. Tortschanoff, Ch. Warmuth, B. Mollay, H. Ba"ssler, and H. F. Kauffmann pp. 10877-10887 Connectedness percolation in fluids of persistent chains Avik P. Chatterjee pp. 10888-10893 Free energy disconnectivity graphs: Application to peptide models Sergei V. Krivov and Martin Karplus pp. 10894-10903