The Journal of Chemical Physics, 2002, V 117, N 6, 8 August.


Theoretical Methods and Algorithms
TE Spectral difference methods for solving the differential equations of chemical physics AU David A.Mazziotti PP 2455-2468 TE Boundary conditions and trajectories of diffusion processes AU Mark F.Schumaker PP 2469-2473 TE Anomalous behavior of the target decay on small world networks AU F.Jasch and A.Blumen PP 2474-2480 TE Analytical time-dependent Hartree-Fock schemes for the evaluation of the hyper-Raman intensities AU Olivier Quinet and Benoit Champagne PP 2481-2488 TE Assessment of simple exchange-correlation energy functionals of the one-particle density matrix AU Viktor N.Staroverov and Gustavo E.Scuseria PP 2489-2495 TE Electrostatics in periodic slab geometries. I AU Axel Arnold, Jason de Joannis, and Christian Holm PP 2496-2502 TE Electrostatics in periodic slab geometries. II AU Jason de Joannis, Axel Arnold, and Christian Holm PP 2503-2512
Gas Phase Dynamics and Structure: Spectroscopy, Molecular
Interactions, Scattering, and Photochemistry
TE State-resolved radiative lifetimes of the NH(A ^{3}Pi,v=0) radical and rate constants for the quenching by NH_{3} AU A.Hake and F.Stuhl PP 2513-2517 TE State-to-state rate constants for the rotational relaxation of NH(A ^{3}Pi,v=0) radicals in inelastic collisions with NH_{3} AU A.Hake and F.Stuhl PP 2518-2522 TE Raman and infrared linewidths of CO in Ar AU F.Thibault, R.Z.Martinez, J.L.Domenech, D.Bermejo, and J.-P.Bouanich PP 2523-2531 TE Theoretical study of infrared and Raman spectra of hydrated magnesium sulfate salts AU Galina M.Chaban, Winifred M.Huo, and Timothy J.Lee PP 2532-2537 TE Discovery of long-lived excited electronic states of chlorobenzene, bromobenzene, benzonitrile, and phenyl acetylene cations AU Yeu Young Youn, Chan Ho Kwon, Joong Chul Choe, and Myung Soo Kim PP 2538-2545 TE Energy dependence of forward scattering in the differential cross section of the H+D_{2}-->HD(v'=3,j'=0)+D reaction AU F.J.Aoiz, L.Ban~ares, J.F.Castillo, and D.Sokolovski PP 2546-2556 TE Experimental and theoretical study of the ion-molecule association reaction NH_{4}^{+}+NH_{3}(+M)-->N_{2}H_{7}^{+}(+M) AU S.Hamon, T.Speck, J.B.A.Mitchell, B.R.Rowe, and J.Troe PP 2557-2567 TE NO angular distributions in the photodissociation of (NO)_{2} at 213 nm: Deviations from axial recoil AU A.V.Demyanenko, A.B.Potter, V.Dribinski, and H.Reisler PP 2568-2577 TE Ultraviolet photodissociation of bromoform at 234 and 267 nm by means of ion velocity imaging AU Dadong Xu, Joseph S.Francisco, Jianhua Huang, and William M.Jackson PP 2578-2585 TE Infrared spectra of N_{2}O-^{4}He, N_{2}O-^{3}He, and OCS-^{3}He complexes AU Jian Tang and A.R.W.McKellar PP 2586-2591 TE A global potential energy surface of Ar_{2}H^{+} based on ab initio calculations AU Jun Yan Qu, Wei Li, Rui Guo, and Xin Sheng Zhao PP 2592-2598 TE Theoretical study of proton transfer in ammonium nitrate clusters AU Saman Alavi and Donald L.Thompson PP 2599-2608 TE The effect of intermolecular interactions on the electric properties of helium and argon. III. Quantum statistical calculations of the dielectric second virial coefficients AU Antonio Rizzo, Christof Haettig, Berta Fernandez, and Henrik Koch PP 2609-2618 TE Low lying electronic states of rare gas-oxide anions: Photoelectron spectroscopy of complexes of O^{-} with Ar, Kr, Xe, and N_{2} AU Helen Clercq, Jay H.Hendricks, and Kit H.Bowen PP 2619-2628 TE Ab initio simulations of the KrO^{-} anion photoelectron spectra AU A.A.Buchachenko, M.M.Szczesniak, Jacek Klos, and Grzegorz Chalasinski PP 2629-2634 TE Electronic photodissociation spectroscopy of isolated IrX_{6}^{2-} (X=Cl,Br) AU Jochen Friedrich, Stefan Gilb, Oli T.Ehrler, Anja Behrendt, and Manfred M.Kappes PP 2635-2644 TE Multistate vibronic interactions in the benzene radical cation. I. Electronic structure calculations AU Martina Doescher, Horst Koeppel, and Peter G.Szalay PP 2645-2656 TE Multistate vibronic interactions in the benzene radical cation. II. Quantum dynamical simulations AU H.Koeppel, M.Doescher, I.Baldea, H.-D.Meyer, and P.G.Szalay PP 2657-2671
Condensed Phase Dynamics, Structure, and Thermodynamics:
Spectroscopy, Reactions, and Relaxation
TE Time correlation function approach to liquid phase vibrational energy relaxation: Dihalogen solutes in rare gas solvents AU David W.Miller and Steven A.Adelman PP 2672-2687 TE Time correlation function approach to liquid phase vibrational energy relaxation: H_{2} and D_{2} solutes in Ar solvent AU David W.Miller and Steven A.Adelman PP 2688-2698 TE Structural and electronic properties of PbTiO_{3}, PbZrO_{3}, and PbZr_{0.5}Ti_{0.5}O_{3}: First-principles density-functional studies AU J.A.Rodriguez, A.Etxeberria, L.Gonzalez, and A.Maiti PP 2699-2709 TE A simplified model for the Briggs-Rauscher reaction mechanism AU Kyoung-Ran Kim, Dong J.Lee, and Kook Joe Shin PP 2710-2717 TE Solvent-induced symmetry breaking of nitrate ion in aqueous clusters: A quantum-classical simulation study AU Mariano C.Gonzalez Lebrero, Damian E.Bikiel, M.Dolores Elola, Dario A.Estrin, and Adrian E.Roitberg PP 2718-2725 TE Band structure, Born effective charges, and lattice dynamics of CuInS_{2} from ab initio calculations AU J.lazewski, P.T.Jochym, and K.Parlinski PP 2726-2731 TE Temperature-dependent vibrational dephasing: Comparison of liquid and glassy solvents using frequency-selected vibrational echoes AU Qing-Hua Xu and M.D.Fayer PP 2732-2740 TE Correlated orientational and translational motions in supercooled liquids AU Sarika Bhattacharyya, Arnab Mukherjee, and Biman Bagchi PP 2741-2746 TE Nonequilibrium molecular dynamics simulations of a simple dipolar fluid under shear flow AU J.Liam McWhirter and G.N.Patey PP 2747-2761 TE A hybrid quantum mechanical molecular mechanical method: Application to hydration free energy calculations AU Tamer Shoeib, Giuseppe D.Ruggiero, K.W.Michael Siu, Alan C.Hopkinson, and Ian H.Williams PP 2762-2770 TE X-ray absorption spectroscopy studies of ionic association in aqueous solutions of zinc bromide from normal to critical conditions AU V.Simonet, Y.Calzavara, J.L.Hazemann, R.Argoud, O.Geaymond, and D.Raoux PP 2771-2781 TE Amorphous solid water's isotopic exchange kinetics AU G.P.Johari PP 2782-2789 TE Are members of the family of hydrogen-bonded complexes formed by furan with the hydrogen halides isostructural? An answer from the rotational spectrum of furan...HBr AU G.C.Cole, A.C.Legon, and P.Ottaviani PP 2790-2799 TE Spectrum analysis, correlation crystal-field effects and f-f transition intensities of U^{3+} in LaCl_{3} AU M.Karbowiak, J.Drozdzynski, and M.Sobczyk PP 2800-2808
Surfaces, Interfaces, and Materials
TE Mechanism for linear and nonlinear optical effects in SrBe_{3}O_{4} crystal AU Zheshuai Lin, Zhizhong Wang, Huatong Yang, Chuangtian Chen, and Ming-Hsien Lee PP 2809-2813 TE Influence of the quench rate and the pressure on the glass transition temperature in selenium AU D.Caprion and H.R.Schober PP 2814-2818 TE Structural investigation of thiophene thiol adsorption on Au nanoclusters: Influence of back bonds AU Chiranjib Majumder, Tina M.Briere, Hiroshi Mizuseki, and Yoshiyuki Kawazoe PP 2819-2822 TE Carbonate formation on the O-enriched RuO_{2}(110) surface AU A.Lafosse, Y.Wang, and K.Jacobi PP 2823-2831 TE Correlated motion of small Ag clusters and Ge dimer-buckling on Ge(001) AU Y.Naitoh, K.Nakatsuji, and F.Komori PP 2832-2835 TE Transfer matrix approach to quantum conductivity calculations in single-wall carbon nanotubes AU Antonis N.Andriotis, Madhu Menon, and Deepak Srivastava PP 2836-2843 TE Electron trapping at neutral divacancy sites on the MgO surface AU Davide Ricci, Gianfranco Pacchioni, Peter V.Sushko, and Alexander L.Shluger PP 2844-2851 TE Temperature dependence of water dynamics at an aqueous micellar surface: Atomistic molecular dynamics simulation studies of a complex system AU Subrata Pal, Sundaram Balasubramanian, and Biman Bagchi PP 2852-2859 TE Equilibrium correlations in interfaces between two immiscible liquids AU J.Stecki and S.Toxvaerd PP 2860-2866 TE The rate of electrochemical electron-transfer reactions AU W.Schmickler and J.Mohr PP 2867-2872 TE Nonlinear optical properties of linear chain phosphazenes,(PN)_{x} AU Prakash Chandra Jha, Anu Krishnan, Puspendu K.Das, and S.Ramasesha PP 2873-2881 TE Heterodyned impulsive stimulated Raman scattering of phonon-polaritons in LiTaO_{3} and LiNbO_{3} AU Timothy F.Crimmins, Nikolay S.Stoyanov, and Keith A.Nelson PP 2882-2896 TE Direct visualization of phonon-polariton focusing and amplitude enhancement AU Nikolay S.Stoyanov, David W.Ward, Thomas Feurer, and Keith A.Nelson PP 2897-2901 TE N_{2}O and NO_{2} formation on Pt(111): A density functional theory study AU R.Burch, S.T.Daniells, and P.Hu PP 2902-2908 TE Electron (hole) paramagnetic resonance of spherical CdSe nanocrystals AU K.Gokhberg, A.Glozman, E.Lifshitz, T.Maniv, M.C.Schlamp, and P.Alivisatos PP 2909-2913 TE Shapes of voltammogram spikes explained as resulting from the effects of finite electrode crystal sizes AU Dale A.Huckaby and Igor Medved' PP 2914-2922 TE On the origin of stationary concentration patterns in the H_{2}+O_{2} reaction on a microstructured Rh(110)/Pt surface with potassium AU S.Guenther, H.Marbach, R.Hoyer, R.Imbihl, L.Gregoratti, A.Barinov, and M.Kiskinova PP 2923-2933
Polymers, Biopolymers, and Complex Systems
TE Monte Carlo study of liquid crystal phases of hard and soft spherocylinders AU A.Cuetos, B.Martinez-Haya, L.F.Rull, and S.Lago PP 2934-2946 TE Like-charge colloid-polyelectrolyte complexation AU Rene Messina, Christian Holm, and Kurt Kremer PP 2947-2960 TE Intrinsic and extrinsic charge carrier photogeneration in phenyl-substituted polyphenylenevinylene-trinitrofluorenone blend systems AU C.Im, E.V.Emelianova, H.Baessler, H.Spreitzer, and H.Becker PP 2961-2967 TE A Brillouin scattering study of end-linked poly(dimethylsiloxane) networks AU Moitreyee Sinha, J.E.Mark, Howard E.Jackson, and D.Walton PP 2968-2974 TE Application of density functional theory to tethered polymer chains: Athermal systems AU John D.McCoy, Yuan Ye, and John G.Curro PP 2975-2986

TE Concentration dependence of the diffusion controlled steady-state rate constant AU I.V.Gopich, A.M.Berezhkovskii, and Attila Szabo PP 2987-2988
TE Erratum: "The accuracy of atomization energies from explicitly correlated coupled-cluster calculations" [J. Chem. Phys. 115, 2022 (2001)] AU Jozef Noga, Pierre Valiron, and Wim Klopper PP 2989 TE Erratum: "Dissipative particle dynamics study of spontaneous vesicle formation of amphiphilic molecules" [J. Chem. Phys., v.116, 5842 (2002)] AU Satoru Yamamoto, Yutaka Maruyama, and Shi-aki Hyodo PP 2990