The Journal of Chemical Physics, 2004, V 121, N 17, November 1.

ARTICLES

Theoretical Methods and Algorithms 
 
 Formally exact quantization condition
 for nonrelativistic quantum systems
Y. C. Ou, Zhuangqi Cao, and Qishun Shen
pp. 8175-8178
  
 The Kawasaki identity and the Fluctuation Theorem
D. M. Carberry, S. R. Williams, 
G. M. Wang, E. M. Sevick, and Denis J. Evans
pp. 8179-8182

 Calculation of single-beam two-photon
 absorption rate of lanthanides: Effective
 operator method and perturbative expansion
Chang-Kui Duan, Gang Ruan, 
and Michael F. Reid
pp. 8183-8186

 Effect of the Perdew–Zunger self-interaction
 correction on the thermochemical 
 performance of approximate density functionals
Oleg A. Vydrov and Gustavo E. Scuseria
pp. 8187-8193

Gas Phase Dynamics and Structure: Spectroscopy, 
Molecular Interactions, Scattering, and Photochemistry 
 
 A theoretical study of the excited states
 of CrH: Potential energies, transition
 moments, and lifetimes
Giovanni Ghigo, Bjorn O. Roos, 
P. C. Stancil, and P. F. Weck
pp. 8194-8200

 Mass-independent isotope effect in the
 earliest processed solids in the solar
 system: A possible chemical mechanism
R. A. Marcus
pp. 8201-8211

 Structure, stability, and spectra of 
 C9H3, C11H3, and C13H3 radicals
Congjie Zhang
pp. 8212-8220

 An Anderson impurity model for efficient
 sampling of adiabatic potential energy
 surfaces of transition metal complexes
M. X. LaBute, R. G. Endres, and D. L. Cox
pp. 8221-8230

 Observation of Au2H– impurity in pure
 gold clusters and implications for 
 the anomalous Au-Au distances in gold nanowires
Hua-Jin Zhai, Boggavarapu Kiran, 
and Lai-Sheng Wang
pp. 8231-8236

 Infrared depletion spectra of 
 2-aminopyridine·2-pyridone, a 
 Watson–Crick mimic of adenine·uracil
Jann A. Frey, Andreas Muller, 
Hans-Martin Frey, and Samuel Leutwyler
pp. 8237-8245

 Normal Auger spectra of Br in
 alkali bromide molecules
Zhengfa Hu, Antonio Calo, 
Juha Nikkinen, Tommi Matila, 
Edwin Kukk, Helena Aksela, 
and Seppo Aksela
pp. 8246-8252

 One- and two-photon absorption
 of three-coordinate compounds 
 with different centers (B,Al,N) and 
 a 2,2-dipyridylnitrogen functional group
Xiao-Juan Liu, Ji-Kang Feng,
Ai-Min Ren, Hong Cheng, and Xin Zhou
pp. 8253-8260

 Potential energy surface, bound states, 
 and rotational inelastic cross sections 
 of the He-CH4 system: A theoretical investigation
G. Calderoni, F. Cargnoni, R. Martinazzo, 
and M. Raimondi
pp. 8261-8270

 Experimental and theoretical investigations
 of rate coefficients of the reaction S(3P) +
 O2 in the temperature range 298–878 K
Chih-Wei Lu, Yu-Jong Wu, Yuan-Pern Lee,
R. S. Zhu, and M. C. Lin
pp. 8271-8278

 Potential energy curves of diatomic 
 molecular ions from high-resolution 
 photoelectron spectra. II. The first 
 six electronic states of Xe
P. Rupper, O. Zehnder, and F. Merkt
pp. 8279-8290

 Organo-noble-gas hydride compounds
 HKrCCH, HXeCCH, HXeCC, and 
 HXeCCXeH: Formation mechanisms 
 and effect of 13C isotope substitution 
 on the vibrational properties
Hanna Tanskanen, Leonid Khriachtchev, 
Jan Lundell, and Markku Rasanen
pp. 8291-8298

 A first principles study on the 
 solvation and structure of 
 SO(H2O)n, n = 6–12
Bing Gao and Zhi-feng Liu
pp. 8299-8306

 The mechanism of proton exchange: 
 Guided ion beam studies of the reactions, 
 H(H2O) (n = 1–4) + D2O and D(D2O) (n = 1–4) + H2O
Kenji Honma and P. B. Armentrout
pp. 8307-8320

 Observation of rotamers of m-aminobenzoic
 acid: Zero kinetic energy photoelectron and
 hole-burning resonantly enhanced multiphoton
 ionization spectroscopy
Yonggang He, Chengyin Wu, and Wei Kong
pp. 8321-8328

 Electron and nuclear dynamics of molecular
 clusters in ultraintense laser fields. I
 V. Coulomb explosion of molecular
 heteroclusters
Isidore Last and Joshua Jortner
pp. 8329-8342

 Cluster size effects in core excitons
 of 1s-excited nitrogen
R. Flesch, N. Kosugi, I. L. Bradeanu, 
J. J. Neville, and E. Ruhl
pp. 8343-8350

 Fourier transform microwave spectroscopy
 and Fourier transform microwave–millimeter
 wave double resonance spectroscopy
 of the ClOO radical
Kohsuke Suma, Yoshihiro Sumiyoshi, 
and Yasuki Endo
pp. 8351-8359

 Characterizing the later 3d cyanides: 
 The submillimeter spectrum of CoCN(X 3i)
P. M. Sheridan, M. A. Flory, and L. M. Ziurys
pp. 8360-8368

 Icosahedral gold cage clusters:
 M@Au (M = V, Nb, and Ta)
Hua-Jin Zhai, Jun Li, and 
Lai-Sheng Wang
pp. 8369-8374

 Spectroscopy and reactivity of 
 size-selected Mg+-ammonia clusters
James I. Lee, David C. Sperry, 
and James M. Farrar
pp. 8375-8384

 Perturbations in the pure rotational 
 spectrum of CoCl (X 3i): A submillimeter study
M. A. Flory, D. T. Halfen, and L. M. Ziurys
pp. 8385-8392

 On the interatomic Coulombic 
 decay in the Ne dimer
S. Scheit, V. Averbukh, H.-D. Meyer, 
N. Moiseyev, R. Santra, T. Sommerfeld, 
J. Zobeley, and L. S. Cederbaum
pp. 8393-8398

Condensed Phase Dynamics, Structure, 
and Thermodynamics: Spectroscopy, Reactions, and Relaxation 
 
 Comparison of the dehalogenation of 
 polyhalomethanes and production of 
 strong acids in aqueous and salt (NaCl) 
 water environments: Ultraviolet 
 photolysis of CH2I2
Xiangguo Guan, Yong Du, Yun-Liang Li, 
Wai Ming Kwok, and David Lee Phillips
pp. 8399-8409

 A simple method for the preparation of 
 pseudopure states in nuclear magnetic
 resonance quantum information processing
B. M. Fung and Vladimir L. Ermakov
pp. 8410-8414

 On the mechanical properties and phase
 behavior of silica: A simple model based 
 on low coordination and strong association
Matthew H. Ford, Scott M. Auerbach,
and P. A. Monson
pp. 8415-8422

 High pressure-temperature Raman 
 measurements of H2O melting to 
 22 GPa and 900 K
Jung-Fu Lin, Burkhard Militzer, 
Viktor V. Struzhkin, Eugene Gregoryanz, 
Russell J. Hemley, and Ho-kwang Mao
pp. 8423-8427

 Tests for thermodynamic state of 
 water's high-density amorph
G. P. Johari
pp. 8428-8429

 High density amorphous ices: 
 Dised water towards close packing
A. Marco Saitta, Thierry Strassle, 
Gwenaelle Rousse, Gerard Hamel, 
Stefan Klotz, Richard J. Nelmes, 
and John S. Loveday
pp. 8430-8434

 Solvent effects on the n* electronic
 transition in formaldehyde: A combined 
 coupled cluster/molecular dynamics study
Jacob Kongsted, Anders Osted, 
Kurt V. Mikkelsen, Per-Olof Astrand, 
and Ove Christiansen
pp. 8435-8445

 Potential energy surfaces and dynamics
 of Ni2+ ion aqueous solution: Molecular
 dynamics simulation of the electronic 
 absorption spectrum
Satoru Iuchi, Akihiro Morita, 
and Shigeki Kato
pp. 8446-8457

 Molecular dynamics and theory for 
 the contact values of the radial 
 distribution functions of hard-disk
 fluid mixtures
Stefan Luding and Andres Santos
pp. 8458-8465

 Simple DFT model of clusters
 embedded in rare gas matrix: 
 Trapping sites and spectroscopic 
 properties of Na embedded in Ar
B. Gervais, E. Giglio, E. Jacquet, 
A. Ipatov, P.-G. Reinhard, 
and E. Suraud
pp. 8466-8480

Surfaces, Interfaces, and Materials 
 
 Hydrogen adsorption on zigzag 
 (8,0) boron nitride nanotubes
Xiaojun Wu, Jinlong Yang, 
J. G. Hou, and Qingshi Zhu
pp. 8481-8485

 Experimental isotherms of HCl on
 H2O ice under stratospheric conditions:
 Connections between bulk and
 interfacial thermodynamics
B. F. Henson, Kevin R. Wilson,
J. M. Robinson, C. A. Noble, 
J. L. Casson, and D. R. Worsnop
pp. 8486-8499

 Structure and stability of Al13I clusters
Young-Kyu Han and Jaehoon Jung
pp. 8500-8502

 Molecular dynamics simulations
 of amphiphilic graft copolymer 
 molecules at a water/air interface
Philip M. Anderson and Mark R. Wilson
pp. 8503-8510

 Modeling steps and kinks on 
 the surface of calcite
Rune Kristensen, S. L. S. Stipp, 
and Keith Refson
pp. 8511-8523

 Thermodynamics and statistical 
 mechanics of multilayer adsorption
Manuel Monleon Pradas, 
Manuel Salmeron Sanchez, 
Gloria Gallego Ferrer, and 
Jose Luis Gomez Ribelles
pp. 8524-8531

 Infrared spectroscopy of oxygen 
 adsorbed on hydrogen covered Pt(111)
K. Gustafsson and S. Andersson
pp. 8532-8536

 Thermoelectric transport properties 
 in atomic scale conductors
Xiaohong Zheng, Wei Zheng,
Yadong Wei, Zhi Zeng, and Jian Wang
pp. 8537-8541

 Polarized absorption of quaterthiophene
 single crystals
S. Tavazzi, A. Borghesi, M. Laicini, 
and P. Spearman
pp. 8542-8546

 Kinetics of electron-induced 
 decomposition of CF2Cl2 coadsorbed
 with water (ice): A comparison with CCl4
N. S. Faradzhev, C. C. Perry, 
D. O. Kusmierek, D. H. Fairbrother, 
and T. E. Madey
pp. 8547-8561

 A molecular interpretation of 
 vitreous boron oxide dynamics
Susan K. Fullerton and 
Janna K. Maranas
pp. 8562-8570

 Molecular dynamics of transient oil 
 flows in nanopores I: Imbibition 
 speeds for single wall carbon nanotubes
S. Supple and N. Quirke
pp. 8571-8579

 Collisional line shapes for low 
 frequency vibrations of adsorbates 
 on a metal surface
J. L. Vega, R. Guantes, 
S. Miret-Artes, and D. A. Micha
pp. 8580-8588

 Ionization and solvation of HCl 
 adsorbed on the D2O-ice surface
M. Kondo, H. Kawanowa, 
Y. Gotoh, and R. Souda
pp. 8589-8593

 Extended version of the van 
 der Waals capillarity theory
V. G. Baidakov and G. Sh. Boltachev
pp. 8594-8601

 High Tg photorefractive polymers: 
 Influence of the chromophores'  tensor
P. Acebal, S. Blaya, and L. Carretero
pp. 8602-8610

 Some issues on the calculation of 
 interfacial properties by 
 molecular simulation
Daniel Duque and Lourdes F. Vega
pp. 8611-8617

Polymers, Biopolymers, and Complex Systems 
 
 Simulation of electric double layers with
 multivalent counterions: Ion size effect
M. Quesada-Perez, A. Martin-Molina, 
and R. Hidalgo-Alvarez
pp. 8618-8626

 Influence of a depletion interaction on 
 dynamical heterogeneity in a dense 
 quasi-two-dimensional colloid liquid
Hau My Ho, Bianxiao Cui, Stephen Repel, 
Binhua Lin, and Stuart A. Rice
pp. 8627-8634

 Dynamics of polymer packaging
I. Ali, D. Marenduzzo, 
and J. M. Yeomans
pp. 8635-8641

 Effect of confinement on 
 coil-globule transition
P. K. Mishra and Sanjay Kumar
pp. 8642-8646

 Molecular origin of demixing, prior
 to crystallization, of atactic 
 polypropylene/isotactic polypropylene
blends upon cooling from the melt
Phillip Choi and Wayne L. Mattice
pp. 8647-8651

 Effect of branching and confinement
 on star-branched polymeric systems
Johnny R. Maury-Evertsz,
L. Antonio Estevez, and Gustavo E. Lopez
pp. 8652-8657

LETTERS TO THE EDITOR

Notes 
 
 On the behavior of the volume viscosity
 of atom-molecule mixtures
Alexandre Ern, Alan S. Dickinson, 
and Velisa Vesovic
pp. 8658-8660