The Journal of Chemical Physics, 2003, V 118, N 20, May 22.
COMMUNICATIONS
Electric-field effects of two-level systems observed with
single-molecule spectroscopy
M. Bauer and L. Kador
pp. 9069-9072
Photoelimination of C2H2 and H2 from styrene at 193 nm
Ya-Rong Lee, Cheng-Chu Chen, and Shen-Maw Lin
pp. 9073-9076
The vacuum ultraviolet photochemistry of the allyl radical
investigated using synchrotron radiation
T. Schu"?ler, H.-J. Deyerl, S. Du"mmler, I. Fischer,
C. Alcaraz, and M. Elhanine
pp. 9077-9080
Determining the curvature dependence of surface tension
Dimo Kashchiev
pp. 9081-9083
ARTICLES
Theoretical Methods and Algorithms
A spin-complete version of the spin-flip approach to bond breaking:
What is the impact of obtaining spin eigenfunctions?
John S. Sears, C. David Sherrill, and Anna I. Krylov
pp. 9084-9094
Improved second- M?ller–Plesset perturbation theory by separate
scaling of parallel- and antiparallel-spin pair correlation energies
Stefan Grimme
pp. 9095-9102
Trajectory-dependent cellularized frozen Gaussians, a new
approach for semiclassical dynamics: Theory and
application to He–naphtalene eigenvalues
Sybil M. Anderson, Daniel Neuhauser, and Roi Baer
pp. 9103-9108
Microscopic derivation of hydrodynamic equations
for phase-separating fluid mixtures
Pep Espan~ol and Cedric Thieulot
pp. 9109-9127
Linear scaling computation of the Fock matrix. VI.
Data parallel computation of the exchange-correlation matrix
Chee Kwan Gan and Matt Challacombe
pp. 9128-9135
Fast evaluation of the Coulomb potential for electron densities
using multipole accelerated resolution of identity approximation
Marek Sierka, Annika Hogekamp, and Reinhart Ahlrichs
pp. 9136-9148
A novel method for the solution of the Schro"dinger equation
in the presence of exchange terms
George H. Rawitscher, S.-Y. Kang, and I. Koltracht
pp. 9149-9156
Gas Phase Dynamics and Structure: Spectroscopy, Molecular Interactions, Scattering, and Photochemistry
Structural study of the hydrogen-bonded 1-naphthol·(NH3)2 cluster
Christian Tanner, Debora Henseler, Samuel Leutwyler,
Leslie L. Connell, and Peter M. Felker
pp. 9157-9166
Polarization propagator calculations of the polarizability tensor at
imaginary frequencies and long-range interactions for the noble gases and n-alkanes
Patrick Norman, Auayporn Jiemchooroj, and Bo E. Sernelius
pp. 9167-9174
Ab initio potential-energy surfaces for the [X-tilde ] 2B1, A~ 2A1,
and [B-tilde ] 2B2 states of the H2S + molecular ion
David M. Hirst
pp. 9175-9184
Studies on the photodissociation and symmetry of SO
[2+] ( [D-tilde] )
Limin Zhang, Zhong Wang, Jiang Li, Feng Wang,
Shilin Liu, Shuqin Yu, and Xingxiao Ma
pp. 9185-9191
Photoelectron imaging of carbonyl sulfide cluster anions:
Isomer coexistence and competition of excited-state decay mechanisms
Eric Surber and Andrei Sanov
pp. 9192-9200
On the electronic structure of CmFn (n = 1–4) by
all-electron Dirac–Hartree–Fock calculations
Yuji Mochizuki and Hiroshi Tatewaki
pp. 9201-9207
Single-pulse coherent anti-Stokes Raman spectroscopy
in the fingerprint spectral region
Nirit Dudovich, Dan Oron, and Yaron Silberberg
pp. 9208-9215
A dynamical definition of quasibound molecular clusters
Sarah A. Harris and Ian J. Ford
pp. 9216-9223
Theoretical studies of the first-row transition metal phosphides
Glenna S. M. Tong, G. H. Jeung, and A. S-C. Cheung
pp. 9224-9232
Rydberg–valence interactions in CH2Cl [-->] CH2 + Cl photodissociation:
Dependence of absorption probability on ground state vibrational excitation
Sergey V. Levchenko, Andrei V. Demyanenko, Vladimir L. Dribinski,
Aaron B. Potter, Hanna Reisler, and Anna I. Krylov
pp. 9233-9240
Ag3 Born–Oppenheimer potential hypersurfaces
Yinghau Shen and Joseph J. BelBruno
pp. 9241-9246
Dispersed fluorescence spectroscopy of AlNi, NiAu, and PtCu
Jacqueline C. Fabbi, Lars Karlsson, Jon D. Langenberg,
Quinton D. Costello, and Michael D. Morse
pp. 9247-9256
Density functional and Monte Carlo studies of sulfur.
I. Structure and bonding in Sn rings and chains (n = 2–18)
R. O. Jones and P. Ballone
pp. 9257-9265
Quantum dynamics study of isotope effect for
H + CH4 reaction using the SVRT model
Xin Zhang, Guang-Hui Yang, Ke-Li Han, M. L. Wang, and John Z. H. Zhang
pp. 9266-9271
The ultrafast dynamics of HBr–water clusters: Influences on ion-pair formation
S. M. Hurley, T. E. Dermota, D. P. Hydutsky, and A. W. Castleman, Jr.
pp. 9272-9277
The microwave spectrum, ab initio analysis, and structure
of the fluorobenzene–hydrogen chloride complex
M. Eugenia Sanz, Sonia Antoli'nez, Jose' L. Alonso, Juan C. Lo'pez,
Robert L. Kuczkowski, Sean A. Peebles, Rebecca A. Peebles,
Faith C. Boman, Elfi Kraka, and Dieter Cremer
pp. 9278-9290
Condensed Phase Dynamics, Structure, and Thermodynamics: Spectroscopy, Reactions, and Relaxation
Dielectric constant and proton and dis in ice Ih:
Monte Carlo computer simulations
Steven W. Rick and A. D. J. Haymet
pp. 9291-9296
Short-time kinetics of an irreversible bimolecular solution
reaction: Asymptotic prediction by a non-Markovian
Smoluchowski approach
Wolfgang Naumann
pp. 9297-9302
Dynamics in supercooled liquids and in the isotropic
phase of liquid crystals: A comparison
Hu Cang, Jie Li, V. N. Novikov, and M. D. Fayer
pp. 9303-9311
Theory of single molecule line shapes of
multichromophoric macromolecules
Seogjoo Jang and Robert J. Silbey
pp. 9312-9323
Single complex line shapes of the B850 band of LH2
Seogjoo Jang and Robert J. Silbey
pp. 9324-9336
Kinetic extensions of the nucleation theorem
Robert McGraw and David T. Wu
pp. 9337-9347
Spectral relaxation in pump–probe transients
Darcie A. Farrow, Anchi Yu, and David M. Jonas
pp. 9348-9356
Critical behavior of dielectric permittivity and electric conductivity
in temperature and pressure studies above and
below the critical consolute point
P. Malik, S. J. Rzoska, A. Drozd-Rzoska, and J. Jadzyn
pp. 9357-9363
Surfaces, Interfaces, and Materials
Two-vibron bound states in CO/Ru(001): An effective
Hamiltonian approach
V. Pouthier
pp. 9364-9371
Lattice-gas study of the kinetics of the catalytic NO–CO
reaction on rhodium surfaces. II. The effect of nitrogen surface islands
V. Bustos, R. Un~ac, F. Zaera, and G. Zgrablich
pp. 9372-9379
Exciton–bath coupling and inhomogeneous broadening in
the optical spectroscopy of semiconductor quantum dots
Mayrose R. Salvador, Margaret A. Hines, and Gregory D. Scholes
pp. 9380-9388
Liquids in confined geometry: How to connect changes
in the structure factor to modifications of local
Denis Morineau and Christiane Alba-Simionesco
pp. 9389-9400
Polymers, Biopolymers, and Complex Systems
Microstructure of nematic amorphous block
copolymers: Dependence on the nematic volume fraction
M. Hamm, G. Goldbeck-Wood, A. V. Zvelindovsky,
and J. G. E. M. Fraaije
pp. 9401-9419
Ionic conductivity, glass transition, and local free volume
in poly(ethylene oxide) electrolytes: Single and mixed ion conductors
D. Bamford, A. Reiche, G. Dlubek, F. Alloin, J.-Y. Sanchez, and M. A. Alam
pp. 9420-9432
Numerical calculation of the melting phase diagram of low
molecular-weight polyethylene
Chinmay Das and Daan Frenkel
pp. 9433-9440
Tuning of the excited state properties of phenylenevinylene
oligomers: A time-dependent density functional theory study
F. C. Grozema, R. Telesca, J. G. Snijders, and L. D. A. Siebbeles
pp. 9441-9446
Interactions between brush-coated clay sheets in a polymer matrix
Rong Wang, Feng Qiu, Hongdong Zhang, and Yuliang Yang
pp. 9447-9456
LETTERS TO THE EDITOR
Comments
Comment on "Submillimeter spectroscopic study of concentrated
electrolyte solutions as high density plasma" [J. Chem. Phys. 116, 5701 (2002)]
V. I. Gaiduk and J. K. Vij
pp. 9457-9458
Errata
Erratum: "Simulation of the coexistence of a shearing
liquid and a strained crystal" [J. Chem. Phys. 118, 4115 (2003)]
Scott Butler and Peter Harrowell
p. 9459
Erratum: "Density of states simulations of proteins"
[J. Chem. Phys. 118, 4285 (2003)]
Nitin Rathore, Thomas A. Knotts IV, and Juan J. de Pablo
pp. 9460-9461