The Journal of Chemical Physics, 2002, V 116, N 23, June 15.


Theoretical Methods and Algorithms
TE Quasi-isotropic single-transition cross-polarization in nuclear magnetic resonance AU Thomas R.Eykyn, Fabien Ferrage, and Geoffrey Bodenhausen PP 10041-10050 TE Quantum-classical description of rotational diffractive scattering using Bohmian trajectories: Comparison with full quantum wave packet results AU E.Gindensperger, C.Meier, J.A.Beswick, and M-C.Heitz PP 10051-10059 TE Direct generation of local orbitals for multireference treatment and subsequent uses for the calculation of the correlation energy AU Daniel Maynau, Stefano Evangelisti, Nathalie Guihery, Carmen J.Calzado, and Jean-Paul Malrieu PP 10060-10068 TE Quantum-phase dynamics of dimer systems interacting with a two-mode squeezed coherent field AU Masayoshi Nakano and Kizashi Yamaguchi PP 10069-10082 TE "Coarse" stability and bifurcation analysis using stochastic simulators: Kinetic Monte Carlo examples AU Alexei G.Makeev, Dimitrios Maroudas, and Ioannis G.Kevrekidis PP 10083-10091 TE Association-dissociation in solution/Long-time relaxation prediction by a mode coupling approach AU Wolfgang Naumann PP 10092-10098 TE The influence of finite bandwidth excitation sources in degenerate four-wave mixing spectroscopy AU Thierry A.W.Wasserman, Patrick H.Vaccaro, and Bruce R.Johnson PP 10099-10121 TE A highly efficient algorithm for electron repulsion integrals over relativistic four-component Gaussian-type spinors AU Takeshi Yanai, Takahito Nakajima, Yasuyuki Ishikawa, and Kimihiko Hirao PP 10122-10128 TE Energy correction to simulation of volume polarization in reaction field theory AU Daniel M.Chipman PP 10129-10138 TE Varying the fraction of orbital exchange in density functional theory: Influence on nuclear magnetic resonance shielding constants AU Philip J.Wilson and David J.Tozer PP 10139-10147
Gas Phase Dynamics and Structure: Spectroscopy, Molecular
Interactions, Scattering, and Photochemistry
TE Spectroscopic determination of the water dimer intermolecular potential-energy surface AU N.Goldman, R.S.Fellers, M.G.Brown, L.B.Braly, C.J.Keoshian, C.Leforestier, and R.J.Saykally PP 10148-10163 TE Formation of anion fragments from gas-phase glycine by low energy (0-15 eV) electron impact AU Sascha Gohlke, Andrzej Rosa, Eugen Illenberger, Frank Bruening, and Michael A.Huels PP 10164-10169 TE Vibrational effects in a weakly-interacting quantum solvent: The CO molecule in ^{4}He gas and in ^{4}He droplets AU F.Paesani and F.A.Gianturco PP 10170-10182 TE Dynamically localized wave packets as a tool to study the dynamics of the LiNC<_->LiCN isomerization reaction AU E.Martin-Fierro, F.Borondo, J.M.Gomez Llorente, and R.M.Benito PP 10183-10196 TE SVRT calculation for bond-selective reaction H+HOD-->H_{2}+OD, HD+OH AU Xin Zhang, KeLi Han, and John Z.H.Zhang PP 10197-10200 TE Gas phase trapped ion studies of collisionally formed MgC_{60}^{+} complexes AU R.I.Thompson, M.Welling, H.A.Schuessler, and H.Walther PP 10201-10211 TE Molecules in high spin states: The millimeter and submillimeter spectrum of the MnS radical (X ^{6}Sigma^{+}) AU J.M.Thompsen, M.A.Brewster, and L.M.Ziurys PP 10212-10220 TE Carbon 1s photoelectron spectroscopy of CF_{4} and CO: Search for chemical effects on the carbon 1s hole-state lifetime AU Thomas X.Carroll, Knut J.Borve, Leif J.Sathre, John D.Bozek, Edwin Kukk, Jeffrey A.Hahne, and T.Darrah Thomas PP 10221-10228 TE Fragmentation path for hydrogen atom dissociation from methoxy radical AU Nicholas D.K.Petraco, Wesley D.Allen, and Henry F.Schaefer III PP 10229-10237 TE Electronic structure and spectroscopic properties of electronic states of ScC_{3} and ScC_{3}^{-} AU S.Roszak, D.Majumdar, and K.Balasubramanian PP 10238-10246 TE Cobalt-benzene cluster anions: Mass spectrometry and negative ion photoelectron spectroscopy AU M.Gerhards, O.C.Thomas, J.M.Nilles, W.-J.Zheng, and K.H.Bowen, Jr. PP 10247-10252 TE Experimental and theoretical study of benzene (acetonitrile)_{n} clusters, n=1-4 AU M.Samy El-Shall, George M.Daly, and Douglas Wright PP 10253-10266 TE Double-resonance overtone photofragment spectroscopy of trans-HONO. II. State- and time-resolved dissociation and OH-product state distributions AU F.Reiche, B.Abel, R.D.Beck, and T.R.Rizzo PP 10267-10276 TE Binding to gold(0): Accurate computational methods with application to AuNH_{3} AU Nicholas A.Lambropoulos, Jeffrey R.Reimers, and Noel S.Hush PP 10277-10286 TE Spectroscopic properties of lead hexamer and its ions (Pb_{6}, Pb_{6}^{+}, Pb_{6}^{-}) AU Cunyuan Zhao and K.Balasubramanian PP 10287-10296
Condensed Phase Dynamics, Structure, and Thermodynamics:
Spectroscopy, Reactions, and Relaxation
TE Quasisaddles as relevant points of the potential energy surface in the dynamics of supercooled liquids AU L.Angelani, R.Di Leonardo, G.Ruocco, A.Scala, and F.Sciortino PP 10297-10306 TE HFCN open-shell isomers in solid argon. I. Spectroscopy of the ground and excited states of HFC==N radical AU Eugenii Ya.Misochko, Alexander V.Akimov, Ilya U.Goldschleger, and Charles A.Wight PP 10307-10317 TE HFCN open-shell isomers in solid argon. II. Excited-state tunneling isomerization HFC==N^{.}-->FC^{.}==NH AU Eugenii Ya.Misochko, Alexander V.Akimov, Ilya U.Goldschleger, and Charles A.Wight PP 10318-10324 TE Signal interferences from turbulent spin dynamics in solution nuclear magnetic resonance spectroscopy AU Susie Y.Huang, Yung-Ya Lin, Natalia Lisitza, and Warren S.Warren PP 10325-10337 TE Rotational tunneling of NH_{4} and NH_{3}D and dipolar interaction in (NH_{3.6}D_{0.4})_{2}PtCl_{6} AU M.Prager, P.Schiebel, and H.Grimm PP 10338-10342 TE The dynamics of ND_{4}^{+} and NH_{3}D^{+} groups in ammonium persulphate studied by deuteron nuclear magnetic resonance. I. Tunneling and stochastic reorientations at low temperatures AU Z.Olejniczak, Z.T.Lalowicz, T.Schmidt, H.Zimmermann, U.Haeberlen, and H.Schmitt PP 10343-10355 TE Computer modeling of disordered molecular solids: Six-state model of glassy crystal cyanoadamantane AU Robert Fabianski, Lucyna Firlej, and Bogdan Kuchta PP 10356-10360 TE Vibrational spectra of halobenzene cations in the ground and B~ ^{2}B_{2} electronic states obtained by one-photon mass-analyzed threshold ionization spectrometry AU Chan Ho Kwon, Hong Lae Kim, and Myung Soo Kim PP 10361-10371 TE Car-Parrinello molecular dynamics simulation of liquid water: New results AU Sergei Izvekov and Gregory A.Voth PP 10372-10376 TE Dielectric relaxation and underlying dynamics of acetonitrile and 1-ethyl-3-methylimidazolium triflate mixtures using THz transmission spectroscopy AU M.L.T.Asaki, A.Redondo, T.A.Zawodzinski, and A.J.Taylor PP 10377-10385 TE Relaxation dynamics in plastic crystals AU R.Brand, P.Lunkenheimer, and A.Loidl PP 10386-10401
Surfaces, Interfaces, and Materials
TE CF_{3}I on a silicon surface: Adsorption, temperature-programmed desorption, and electron-stimulated desorption AU Jason E.Sanabia, John H.Moore, and John A.Tossell PP 10402-10410 TE Structural sensing using fluorescence nanotomography AU Olaf J.Rolinski and David J.S.Birch PP 10411-10418 TE Efficiency of the pi conjugation in a novel family of alpha,alpha'-bisphenyl end-capped oligothiophenes by means of Raman spectroscopy AU C.Moreno Castro, M.C.Ruiz Delgado, V.Hernandez, S.Hotta, J.Casado, and J.T.Lopez Navarrete PP 10419-10427 TE Ultraviolet-visible and infrared spectroscopic study of Langmuir-Blogett films of a charge transfer complex based on 2-dodecyl-7,7,8,8-tetracyanoquinodimethane and copper AU Tapas Pal Majumder and Keiichi Ikegami PP 10428-10434 TE Bimetallic Ag-Au nanoparticles: Extracting meaningful optical constants from the surface-plasmon extinction spectrum AU M.Moskovits, I.Srnova-Sloufova, and B.Vlckova PP 10435-10446 TE Charge transfer in hyperthermal surface collisions of C_{60}^{0} and C_{60}^{-}: Experiment and model calculations AU A.Bekkerman, B.Tsipinyuk, and E.Kolodney PP 10447-10457 TE Tuning surface morphologies of ion-assisted diamondlike carbon film on the nanometer scale AU X.D.Zhu, H.Naramoto, Y.Xu, K.Narumi, and K.Miyashita PP 10458-10461 TE Crystal structures of polymerized fullerides AC_{60}, A=K, Rb, Cs, and alkali-mediated interactions AU B.Verberck, K.H.Michel, and A.V.Nikolaev PP 10462-10474
Polymers, Biopolymers, and Complex Systems
TE Liquid-state theory derivation of surface accessible solvation potential models for proteins AU Karl F.Freed PP 10475-10477 TE Molecular theory of hydrophobic mismatch between lipids and peptides AU Daniel Duque, Xiao-jun Li, Kirill Katsov, and M.Schick PP 10478-10484 TE A three-dimensional polymer growth model AU Marc Vogt and Rigoberto Hernandez PP 10485-10491 TE Residual dipolar coupling for the assessment of cross-link density changes in gamma-irradiated silica-PDMS composite materials AU Robert S.Maxwell and Bryan Balazs PP 10492-10502 TE Spectroscopic investigation of the different long-lived photoexcitations in a polythiophene AU Carsten Rothe, Susanne Hintschich, Andy P.Monkman, Mattias Svensson, and Mats R.Anderson PP 10503-10507 TE Self-assembly of star block copolymers by dynamic density functional theory AU Xuehao He, Lei Huang, Haojun Liang, and Caiyuan Pan PP 10508-10513 TE Self-consistent effective interactions in charged colloidal suspensions AU Juan A.Anta and Santiago Lago PP 10514-10522 TE The mobility and diffusivity of a knotted polymer: Topological deformation effect AU Yu-Jane Sheng and Heng-Kwong Tsao PP 10523-10528 TE Measurement of the full shear-induced self-diffusion tensor of noncolloidal suspensions AU V.Breedveld, D.van den Ende, M.Bosscher, R.J.J.Jongschaap, and J.Mellema PP 10529-10535 TE Determination of temperature dependent structure evolution by fast-Fourier transform at late stage spinodal decomposition in bicontinuous biopolymer mixtures AU Niklas Loren, Maud Langton, and Anne-Marie Hermansson PP 10536-10546 TE Density profiles and surface tension of polymers near colloidal surfaces AU A.A.Louis, P.G.Bolhuis, E.J.Meijer, and J.P.Hansen PP 10547-10556

TE Erratum: "An accurate MGGA-based hybrid exchange-correlation functional" [J. Chem. Phys., v.116, 2335 (2002)] AU Jianmin Tao PP 10557 TE Erratum: "All optical triple resonance spectroscopy of the A^{1}Sigma_{u}^{+} state of ^{7}Li_{2}" [J. Chem. Phys., v.104, 2813 (1996)] AU K.Urbanski, S.Antonova, A.Yiannopoulou, A.M.Lyyra, Li Li, and W.C.Stwalley PP 10557