The Journal of Chemical Physics, 2002, V 117, N 10, September 8.
COMMUNICATIONS
TE Time-dependent plane wave packet formulation of quantum
scattering with application to H+D_{2}-->HD+D
AU Stuart C.Althorpe
PP 4623-4627
TE Rotational structure in the asymmetric OH stretch of
Cs^{+}(H_{2}O)Ar
AU Timothy D.Vaden, Brian Forinash, and James M.Lisy
PP 4628-4631
TE Improved corresponding states scaling of the equations of state
of simple fluids
AU Dor Ben-Amotz, Alan D.Gift, and R.D.Levine
PP 4632-4634
TE Accurate quantum dynamics of a combustion reaction: Thermal rate
constants of O(^{3}P)+CH_{4}(X ^{1}A_{1})-->OH(X
^{2}Pi)+CH_{3}(X ^{2}A_{2}")
AU Fermin Huarte-Larran~aga and Uwe Manthe
PP 4635-4638
TE Methyl group rotational tunneling splittings and spin conversion
dynamics: p-chlorotoluene in cyclohexane
AU M.Pinsker and J.Friedrich
PP 4639-4642
ARTICLES
Theoretical Methods and Algorithms
TE Multidimensional classical Liouville dynamics with quantum
initial conditions
AU Illia Horenko, Burkhard Schmidt, and Christof Schuette
PP 4643-4650
TE Adaptive nudged elastic band approach for transition state calculation
AU P.Maragakis, Stefan A.Andreev, Yisroel Brumer, David R.Reichman,
and Efthimios Kaxiras
PP 4651-4658
TE Theory of near-field optical imaging with a single molecule as
light source
AU Gerard Colas des Francs, Christian Girard, and Alain Dereux
PP 4659-4666
TE A revised MRCI-algorithm. I. Efficient combination of spin
adaptation with individual configuration selection coupled to an
effective valence-shell Hamiltonian
AU Paul Strodel and Paul Tavan
PP 4667-4676
TE A revised MRCI-algorithm coupled to an effective valence-shell
Hamiltonian. II. Application to the valence excitations of butadiene
AU Paul Strodel and Paul Tavan
PP 4677-4683
TE Applications of electrostatic interpretation of components of
effective Kohn-Sham potential in atoms
AU K.D.Sen, Frank De Proft, and Paul Geerlings
PP 4684-4693
TE Singlet-triplet gaps in diradicals by the spin-flip approach: A
benchmark study
AU Lyudmila V.Slipchenko and Anna I.Krylov
PP 4694-4708
TE Modeling of adiabatic and diabatic potential energy surfaces of
Cl(^{2}P)...H_{2}(^{1}SIGMA_{g}^{+}) prereactive complex from ab
initio calculations
AU Jacek Klos, Grzegorz Chalasinski, and M.M.Szczesniak
PP 4709-4719
TE Combining implicit solvation models with hybrid quantum
mechanical/molecular mechanical methods: A critical test with glycine
AU Qiang Cui
PP 4720-4728
TE Assertion and validation of the performance of the
B3LYP^{star,filled} functional for the first transition metal
row and the G2 test set
AU Oliver Salomon, Markus Reiher, and Bernd Artur Hess
PP 4729-4737
TE Exploration of multidimensional variational Gaussian wave
packets as a simulation tool
AU Victoria Buch
PP 4738-4750
Gas Phase Dynamics and Structure: Spectroscopy, Molecular
Interactions, Scattering, and Photochemistry
TE Rotational effects in the study of the phase lag in the coherent
control of HI
AU Helene Lefebvre-Brion
PP 4751-4754
TE Vibrational energy transfer and reactivity in HO+CO collisions
AU Gert D.Billing, J.T.Muckerman, and H.G.Yu
PP 4755-4760
TE Molecular terms, magnetic moments, and optical transitions of
molecular ions C_{60}^{m+-}
AU A.V.Nikolaev and K.H.Michel
PP 4761-4776
TE Clusters containing open-shell molecules. II. Equilibrium
structures of Ar_{n}OH Van der Waals clusters (X^{2}Pi, n=1 to 15)
AU Minzhong Xu, Zlatko Bacic, and Jeremy M.Hutson
PP 4777-4786
TE Clusters containing open-shell molecules. III. Quantum
five-dimensional/two-surface bound-state calculations on
Ar_{n}OH van der Waals clusters (X^{2}Pi, n=4 to 12)
AU Minzhong Xu, Zlatko Bacic, and Jeremy M.Hutson
PP 4787-4799
TE The anionic complex Cl^{-}... HCCH: Results of large-scale
coupled cluster calculations
AU Peter Botschwina and Rainer Oswald
PP 4800-4802
TE A theoretical study of protonated argon clusters: Ar_{n}H^{+} (n=1-7)
AU Kalathingal T.Giju, Szczepan Roszak, and Jerzy Leszczynski
PP 4803-4809
TE Ab initio calculations on electronic states of CaOH
AU Giannoula Theodorakopoulos, Ioannis D.Petsalakis,
Heinz-Peter Liebermann, Robert J.Buenker, and Jacek Koput
PP 4810-4819
TE Photodissociative spectroscopy of the hydroxymethyl radical
(CH_{2}OH) in the 3s and 3p_{x} states
AU Lin Feng, Xin Huang, and Hanna Reisler
PP 4820-4824
TE Bending vibrational wave numbers in the a~ ^{3}Pi_{u} and b~
^{3}Pi_{g} states of C_{3}
AU D.W.Tokaryk, Duncan J.Harvie, Ronald M.Lees, and Li-Hong Xu
PP 4825-4830
TE A conformational study of the S_{1}(n,pi^{*}) excited state of
formic acid
AU Leanne M.Beaty-Travis, David C.Moule, Edward C.Lim,
and Richard H.Judge
PP 4831-4838
TE Orbital electron densities of ethane: Comparison of electron
momentum spectroscopy measurements with near Hartree-Fock limit
and density functional theory calculations
AU J.K.Deng, G.Q.Li, X.D.Wang, J.D.Huang, H.Deng, C.G.Ning, Y.Wang,
and Y.Zheng
PP 4839-4845
TE The rotational dynamics of N_{2}-HF and OC-HF in helium nanodroplets
AU K.Nauta and R.E.Miller
PP 4846-4852
TE Rotational spectroscopy of 3d transition-metal cyanides:
Millimeter-wave studies of ZnCN (X ^{2}Sigma^{+})
AU M.A.Brewster and L.M.Ziurys
PP 4853-4860
TE Spectroscopic constants and potential energy curves of
electronic states of Mo_{2}
AU K.Balasubramanian and X.Zhu
PP 4861-4870
TE The asymptotic region of the potential energy surfaces relevant
for the O(^{3}P)+O_{2}(X ^{3}Sigma_{g}^{-})<_->O_{3} reaction
AU Pavel Rosmus, Paolo Palmieri, and Reinhard Schinke
PP 4871-4877
TE State-to-state rate constants for collision induced energy
transfer of electronically excited NH_{2} with NH_{3}
AU Joerg Lindner and Ralf Wilhelm
PP 4878-4888
Condensed Phase Dynamics, Structure, and Thermodynamics:
Spectroscopy, Reactions, and Relaxation
TE Analysis of experimental and simulated vibrational spectra for
the antiferroelectric liquid crystal 12OBBB1M6
AU R.Wrzalik, K.Merkel, A.Kocot, and B.Cieplak
PP 4889-4895
TE Tracer diffusion in salol in the supercooled state
AU C.H.Wang and S.S.Gong
PP 4896-4900
TE Investigation of the correlation between structural relaxation
time and configurational entropy under high pressure in a
chlorinated biphenyl
AU R.Casalini, M.Paluch, J.J.Fontanella, and C.M.Roland
PP 4901-4906
TE Modeling the hydrodynamic fluctuations of self-associating
fluids: An application to the Brillouin scattering of 1-octanol
AU Antonio Raudino, Paola Sassi, Assuntina Morresi,
and Rosario Sergio Cataliotti
PP 4907-4924
TE The hierarchical reference theory as applied to square well
fluids of variable range
AU Albert Reiner and Gerhard Kahl
PP 4925-4935
TE Hydrophobic hydration and concentration fluctuations in aqueous
solutions of urea derivatives. Evidence from dielectric and
ultrasonic spectrometry
AU Udo Kaatze and Andreas Rupprecht
PP 4936-4939
TE Zero-field electron spin resonance and theoretical studies of
light penetration into single crystal and polycrystalline
material doped with molecules photoexcitable to the triplet
state via intersystem crossing
AU Kazuyuki Takeda, K.Takegoshi, and Takehiko Terao
PP 4940-4946
TE Solubility of KF in water by molecular dynamics using the
Kirkwood integration method
AU Mauro Ferrario, Giovanni Ciccotti, Eckhard Spohr,
Thierry Cartailler, and Pierre Turq
PP 4947-4953
TE Empirical function for homogeneous water nucleation rates
AU Judith Woelk, Reinhard Strey, Christopher H.Heath,
and Barbara E.Wyslouzil
PP 4954-4960
TE Dynamics of anions and cations in cesium hydrogensulfide (CsHS,
CsDS): Neutron and x-ray diffraction, calorimetry and proton NMR
investigations
AU F.Haarmann, H.Jacobs, W.Kockelmann, J.Senker, P.Mueller,
C.A.Kennedy, R.A.Marriott, L.Qiu, and M.A.White
PP 4961-4972
TE Band-selective homonuclear dipolar recoupling in rotating solids
AU M.Hohwy, C.M.Rienstra, and R.G.Griffin
PP 4973-4987
Surfaces, Interfaces, and Materials
TE Synthesis and swelling behavior of a weak polyacid brush
AU M.Biesalski, D.Johannsmann, and J.Ruehe
PP 4988-4994
TE STM-induced photon emission from self-assembled porphyrin
molecules on a Cu(100) surface
AU W.Deng, D.Fujita, T.Ohgi, S.Yokoyama, K.Kamikado, and S.Mashiko
PP 4995-5000
TE Sintering, oxidation, and chemical properties of size-selected
nickel clusters on TiO_{2}(110)
AU Masato Aizawa, Sungsik Lee, and Scott L.Anderson
PP 5001-5011
TE Different role of filled and empty surface states in a
polyfunctional molecule adsorption: Geranyl acetone on Si(111)7x7
AU M.Carbone, G.Comtet, G.Dujardin, L.Hellner, and A.J.Mayne
PP 5012-5017
TE Indirect evidence for strong nonadiabatic coupling in N_{2}
associative desorption from and dissociative adsorption on Ru(0001)
AU L.Diekhoener, L.Hornekar, H.Mortensen, E.Jensen, A.Baurichter,
V.V.Petrunin, and A.C.Luntz
PP 5018-5030
TE The interfaces of poly(p-phenylene vinylene) and fullerene
derivatives with Al, LiF, and Al/LiF studied by secondary ion
mass spectroscopy and x-ray photoelectron spectroscopy:
Formation of AlF_{3} disproved
AU W.J.H.van Gennip, J.K.J.van Duren, P.C.Thuene, R.A.J.Janssen,
and J.W.Niemantsverdriet
PP 5031-5035
TE Excited state reactions of metals on clusters: Full dynamics of
the Ca^{*}+HBr reaction on Ar_{2000}
AU M.Briant, P.R.Fournier, M.A.Gaveau, J.M.Mestdagh, B.Soep,
and J.P.Visticot
PP 5036-5047
Polymers, Biopolymers, and Complex Systems
TE Equilibrium structure and lateral stress distribution of
amphiphilic bilayers from dissipative particle dynamics simulations
AU Julian C.Shillcock and Reinhard Lipowsky
PP 5048-5061
TE Cahn-Hoffman capillarity vector thermodynamics for curved liquid
crystal interfaces with applications to fiber instabilities
AU Ae-Gyeong Cheong and Alejandro D.Rey
PP 5062-5071
TE Microscopic theories of model macromolecular fluids and
fullerenes: The role of thermodynamic consistency
AU Carlo Caccamo and Giuseppe Pellicane
PP 5072-5085
TE Experimental evidence for the heat capacity maximum during a
melt's polymerization
AU G.P.Johari, E.Tombari, S.Presto, and G.Salvetti
PP 5086-5091
LETTERS TO THE EDITOR
Notes
TE Gas-solid coexistence of the Lennard-Jones system
AU Martin A.van der Hoef
PP 5092-5093