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