The Journal of Chemical Physics, 2002, V 117, N 10, September 8.


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

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

TE Gas-solid coexistence of the Lennard-Jones system AU Martin A.van der Hoef PP 5092-5093