The Journal of Chemical Physics, 2002, V 117, N 23, December 15.

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. 10571-10580

Gas 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. 10715-10725

Condensed 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. 10752-10767

Surfaces, 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. 10860-10868

Polymers, 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