The Journal of Chemical Physics, 2002, V 117, N 22, December 8.
COMMUNICATIONS
The naphthalene-benzene anion: Anion complex of aromatic hydrocarbons with the
smallest electron affinity
Jae Kyu Song, Nam Ki Lee, Sang Yun Han, and Seong Keun Kim
pp. 9973-9976
ARTICLES
Theoretical Methods and Algorithms
An extended Heisenberg model for conjugated hydrocarbons
Jian Wu, T. G. Schmalz, and D. J. Klein
pp. 9977-9982
Orbital nonrelaxed coupled cluster singles and doubles with perturbative
triples corrections calculations of first-order one-electron properties
Kasper Hald, Asger Halkier, Poul J?rgensen, and Sonia Coriani
pp. 9983-9990
Gas Phase Dynamics and Structure: Spectroscopy, Molecular Interactions,
Scattering, and Photochemistry
The Jahn-Teller effect in the lower electronic states of benzene cation.
I. Calculation of linear parameters for the e2g modes
Philip M. Johnson
pp. 9991-10000
The Jahn-Teller effect in the lower electronic states of benzene cation.
II. Vibrational analysis and coupling constants of the [B-tilde ] 2E2g state
Philip M. Johnson
pp. 10001-10007
An L-shaped equilibrium geometry for germanium dicarbide (GeC2)? Interesting
effects of zero-point vibration, scalar relativity, and core-valence correlation
Levent Sari, Kirk A. Peterson, Yukio Yamaguchi, and Henry F. Schaefer III
pp. 10008-10018
Vibrational predissociation of NeBr2 (X, v = 1) using an ab initio potential
energy surface
Rita Prosmiti, Carlos Cunha, Alexei A. Buchachenko, Gerardo Delgado-Barrio, and Pablo Villarreal
pp. 10019-10025
Relativistic effects on interaction-induced electric properties of weakly
interacting systems: The HF [...] AuH dimer
Aggelos Avramopoulos, Manthos G. Papadopoulos, and Andrzej J. Sadlej
pp. 10026-10038
Thermochemistry of small cationic iron-sulfur clusters
Konrad Koszinowski, Detlef Schro"der, Helmut Schwarz, Rohana Liyanage, and P. B. Armentrout
pp. 10039-10056
Vibrational structures of predissociating methylamines (CH3NH2 and CH3ND2) in
A~ states: Free internal rotation of CH3 with respect to NH2
Sun Jong Baek, Kyo-Won Choi, Young S. Choi, and Sang Kyu Kim
pp. 10057-10060
A revised experimental absolute magnetic shielding scale for oxygen
Roderick E. Wasylishen and David L. Bryce
pp. 10061-10066
Accuracy of the centrifugal sudden approximation in the H + H2O reaction and
accurate integral cross sections for the H + H2O [-->] H2 + OH ion reaction
Dong H. Zhang, Minghui Yang, and Soo-Y. Lee
pp. 10067-10072
Study of the stretching vibrational band intensities of XH4 molecules employing
four-dimensional ab initio (X [[Double Bond]] C and Sn) and effective
(X [[Double Bond]] C and Si) dipole moment surfaces
Sheng-Gui He, An-Wen Liu, Hai Lin, Shui-Ming Hu, Jing-Jing Zheng, Lu-Yuan Hao,
and Qing-Shi Zhu
pp. 10073-10080
Practical implementation of the instanton theory. II. Decay of metastable state
through tunneling
Gennady V. Mil'nikov and Hiroki Nakamura
pp. 10081-10087
Catching the collision complex through a femtosecond coherently controlled
pump/probe process
G. Gre'goire, H. Kang, I. Dimicoli, C. Dedonder-Lardeux, S. Martrenchard, and C. Jouvet
pp. 10088-10096
Dynamics of OH formation in the dissociation of acrylic acid in its (n, [pi] *)
and ( [pi] , [pi] *) transitions excited at 248 and 193 nm
Hari P. Upadhyaya, Awadhesh Kumar, Prakash D. Naik, Avinash V. Sapre, and Jai P. Mittal
pp. 10097-10103
A new model of N2O quantum yield in the UV photolysis of O3/O2/N2 mixtures:
Contributions of electronically excited O3 and O3·N2
Sheo S. Prasad
pp. 10104-10108
Experimental and theoretical study of intramultiplet transitions in collisions
of C(3P) and Si(3P) with He
S. D. Le Picard, P. Honvault, B. Bussery-Honvault, A. Canosa, S. Laube',
J.-M. Launay, Bertrand Rowe, D. Chastaing, and I. R. Sims
pp. 10109-10120
Condensed Phase Dynamics, Structure, and Thermodynamics: Spectroscopy, Reactions, and Relaxation
Diffuse interface analysis of crystal nucleation in hard-sphere liquid
La'szlo' Gra'na'sy and Tama's Pusztai
pp. 10121-10124
Effects of anharmonicity and electronic coupling on photoinduced electron
transfer in mixed valence compounds
Daren M. Lockwood, Mark A. Ratner, and Ronnie Kosloff
pp. 10125-10132
Rotation of O2 molecules in solid D2 and HD: An electron spin resonance study
Takayuki Kumada
pp. 10133-10138
A time dependent density functional treatment of superfluid dynamics:
Equilibration of the electron bubble in superfluid 4He
J. Eloranta and V. A. Apkarian
pp. 10139-10150
Specific heat anomaly at the glass transition
Takashi Odagaki, Takashi Yoshidome, Toshiaki Tao, and Akira Yoshimori
pp. 10151-10155
Structures of hard-sphere fluids from a modified fundamental-measure theory
Yang-Xin Yu and Jianzhong Wu
pp. 10156-10164
Monte Carlo simulation for the hard-core two-Yukawa fluids and test of the
two-Yukawa equation of state
Yang-Zheng Lin, Yi-Gui Li, Jiu-Fang Lu, and Wei Wu
pp. 10165-10172
Molecular conformation and methyl proton delocalization in triiodomesitylene: A
combined density functional theory and single-crystal neutron diffraction study
A. Boudjada, J. J. Meinnel, A. Boucekkine, O. J. Hernandez, and M. T. Ferna'ndez-Diaz
pp. 10173-10183
Direct determination of kinetic fragility indices of glassforming liquids by
differential scanning calorimetry: Kinetic versus thermodynamic fragilities
Li-Min Wang, V. Velikov, and C. A. Angell
pp. 10184-10192
First principles electrochemistry: Electrons and protons reacting as
independent ions
Jorge Llano and Leif A. Eriksson
pp. 10193-10206
Surfaces, Interfaces, and Materials
Orientational structures of a phase-separating system under oscillatory particles
Yue-jin Zhu and Yu-qiang Ma
pp. 10207-10214
Adsorption configurations and thermal chemistry of acetylene on the Ge(100) surface
Ansoon Kim, Jae Yeol Maeng, Jun Young Lee, and Sehun Kim
pp. 10215-10222
The diffusion-spin relaxation time distribution function as an experimental
probe to characterize fluid mixtures in porous media
M. D. Hu"rlimann, L. Venkataramanan, and C. Flaum
pp. 10223-10232
Complex hopping dynamics in the deuteron conductors K3D(SO4)2 and Rb3D(SO4)2
F. Qi, M. Winterich, A. Titze, and R. Bo"hmer
pp. 10233-10238
Picosecond structural dynamics in photoexcited Si probed by time-resolved x-ray
diffraction
Hiroaki Kishimura, Akio Yazaki, Hidetaka Kawano, Yoichiro Hironaka,
Kazutaka G. Nakamura, and Ken-ichi Kondo
pp. 10239-10243
Modeling the NO + H2 reaction on a Pt field emitter tip: Mean-field analysis
and Monte Carlo simulations
Y. De Decker, F. Baras, N. Kruse, and G. Nicolis
pp. 10244-10257
Ice 1h/water interface of the SPC/E model: Molecular dynamics simulations of
the equilibrium basal and prism interfaces
Taras Bryk and A. D. J. Haymet
pp. 10258-10268
Nucleation temperature of elements
Q. Jiang, X. H. Zhou, and M. Zhao
pp. 10269-10273
Coupling of framework modes and adsorbate vibrations for CO2 molecularly
adsorbed on alkali ZSM-5 zeolites: Mid- and far-infrared spectroscopy and ab
initio modeling
E. Garrone, B. Bonelli, C. Lamberti, B. Civalleri, M. Rocchia, P. Roy, and
C. Otero Area'n
pp. 10274-10282
Effects of chemical and physical modifications on the electronic transport
properties of molecular junctions
Yi Luo, Chuan-Kui Wang, and Ying Fu
pp. 10283-10290
Flow-small angle neutron scattering measurements of colloidal dispersion
microstructure evolution through the shear thickening transition
Brent J. Maranzano and Norman J. Wagner
pp. 10291-10302
Molecular dynamics simulation of heterogeneous nucleation at a structureless
solid surface
S. Toxvaerd
pp. 10303-10310
Confined liquid: Simultaneous observation of a molecularly layered structure
and hydrodynamic slip
Gexiao Sun, Elmar Bonaccurso, Volker Franz, and Hans-Ju"rgen Butt
pp. 10311-10314
Polymers, Biopolymers, and Complex Systems
Theory of T junctions and symmetric tilt grain boundaries in pure and mixed
polymer systems
Daniel Duque, K. Katsov, and M. Schick
pp. 10315-10320
Influence of the hydrophobic face width on the degree of association of coiled-
coil proteins
Susana Magan~a, Ana M. Rubio, and Antonio Rey
pp. 10321-10328
Computer simulation of copolymer phase behavior
Andrew J. Schultz, Carol K. Hall, and Jan Genzer
pp. 10329-10338
Force dependent transition rates in chemical kinetics models for motor proteins
Gianluca Lattanzi and Amos Maritan
pp. 10339-10349
A molecular-dynamics simulation study of dielectric relaxation in a 1,4-
polybutadiene melt
Grant D. Smith, Oleg Borodin, and Wolfgang Paul
pp. 10350-10359
Lattice polymers with hydrogen bondlike interactions
C. Buzano and M. Pretti
pp. 10360-10369
A Monte Carlo study of the influence of molecular flexibility on the phase
diagram of a fused hard sphere model
Carl McBride and Carlos Vega
pp. 10370-10379
Dielectric functions of the double layer polarization theory of a charged
colloidal suspension
C.-Y. D. Lu
pp. 10380-10384
Density functional theory for inhomogeneous polymer systems. I. Numerical methods
Amalie L. Frischknecht, Jeffrey D. Weinhold, Andrew G. Salinger, John G. Curro,
Laura J. Douglas Frink, and John D. McCoy
pp. 10385-10397
Density functional theory for inhomogeneous polymer systems. II. Application to
block copolymer thin films
Amalie L. Frischknecht, John G. Curro, and Laura J. Douglas Frink
pp. 10398-10411
Phase behavior of symmetric rod-plate mixtures revisited: Biaxiality versus
demixing
Szabolcs Varga, Amparo Galindo, and George Jackson
pp. 10412-10424
LETTERS TO THE EDITOR
Errata
Erratum: "Stereodynamics and rovibrational effect for H + CH4(v,j,K,n) [-->] H2
+ CH3 reaction" [J. Chem. Phys. 116, 6497 (2002)]
Ming L. Wang and J. Z. H. Zhang
p. 10425
Erratum: "Generalized semirigid vibrating rotor target model for atom-poly
reaction: Inclusion of umbrella mode for H + CH4 reaction" [J. Chem. Phys. 117,
3081 (2002)]
Ming L. Wang and J. Z. H. Zhang
p. 10426
Erratum: "Fewest-switches with time uncertainty: A modified trajectory surface-
hopping algorithm with better accuracy for classically forbidden electronic
transitions" [J. Chem. Phys. 116, 5424 (2002)]
Ahren W. Jasper, Samuel N. Stechmann, and Donald G. Truhlar
p. 10427
Erratum: "Fourth-order quantum master equation and its Markovian bath limit"
[J. Chem. Phys. 116, 2705 (2002)]
Seogjoo Jang, Jianshu Cao, and Robert J. Silbey
p. 10428