The Journal of Chemical Physics, 2002, V 117, N 2, July 8


TE Evolution of populations in a multi-collision environment: Towards a quantum state resolved model of dis-equilibrium AU Richard J.Marsh and Anthony J.McCaffery PP 503-506
Theoretical Methods and Algorithms
TE Kinetics of reversible diffusion influenced reactions: The self-consistent relaxation time approximation AU Irina V.Gopich and Attila Szabo PP 507-517 TE Theoretical investigations of I=5/2 quadrupolar spin dynamics in the sudden-passage regime AU Jamie D.Walls, Kwang Hun Lim, John W.Logan, Jeffry T.Urban, Alexej Jerschow, and Alexander Pines PP 518-532 TE Analysis of the molecular density: STO densities AU J.Fernandez Rico, R.Lopez, I.Ema, and G.Ramirez PP 533-540 TE Electrostatics on particles: Phenomenological and orientational density functional theory approach AU Tap HaDuong, Sebastien Phan, Massimo Marchi, and Daniel Borgis PP 541-556 TE On a debate over the simulation and mapping of physical clusters in small cells AU Howard Reiss, Yuri Djikaev, and Richard K.Bowles PP 557-566 TE Calculating electron current in a tight-binding model of a field-driven molecular wire: Application to xylyl-dithiol AU Alexander Tikhonov, Rob D.Coalson, and Yuri Dahnovsky PP 567-580 TE Chiroptical properties from time-dependent density functional theory. II. Optical rotations of small to medium sized organic molecules AU Jochen Autschbach, Serguei Patchkovskii, Tom Ziegler, Stan J.A.van Gisbergen, and Evert Jan Baerends PP 581-592 TE Flexible transition state theory for a variable reaction coordinate: Derivation of canonical and microcanonical forms with angular momentum conservation AU Struan H.Robertson, David M.Wardlaw, and Albert F.Wagner PP 593-605
Gas Phase Dynamics and Structure: Spectroscopy, Molecular
Interactions, Scattering, and Photochemistry
TE Structural and electronic properties of Ge_{n}^{m-} and KGe_{n}^{-} Zintl anions (n=3-10;m=2-4) from density functional theory AU Si-Dian Li, Qiao-Ling Guo, Xiu-Feng Zhao, Hai-Shun Wu, and Zhi-Hao Jin PP 606-614 TE The N_{2}-N_{2} system: An experimental potential energy surface and calculated rotovibrational levels of the molecular nitrogen dimer AU V.Aquilanti, M.Bartolomei, D.Cappelletti, E.Carmona-Novillo, and F.Pirani PP 615-627 TE The lowest 1(^{3}P_{J}) and 2(^{3}P_{2}) ion-pair states of ClF: Nonadiabatic effects and emission spectra AU Daria B.Kokh, Aleksey B.Alekseyev, Yan Li, and Robert J.Buenker PP 628-635 TE Femtosecond laser pulse control of electron transfer processes AU Toma[ess with caron] Mancal, Ulrich Kleinekathoefer, and Volkhard May PP 636-646 TE Free radicals in superfluid liquid helium nanodroplets: A pyrolysis source for the production of propargyl radical AU Jochen Kuepper, Jeremy M.Merritt, and Roger E.Miller PP 647-652 TE Velocity map imaging of ion-molecule reaction products: Co^{+}(^{3}F_{4})+isobutane AU Emily L.Reichert, Gert Thurau, and James C.Weisshaar PP 653-665 TE Vibrational energy levels of methyl cation AU Hua-Gen Yu and Trevor J.Sears PP 666-669 TE New analytical (^{2}A',^{4}A') surfaces and theoretical rate constants for the N(^{4}S)+O_{2} reaction AU R.Sayos, Carolina Oliva, and Miguel Gonzalez PP 670-679 TE The lowest doublet and quartet potential energy surfaces involved in the N(^{4}S)+O_{2} reaction. II. Ab initio study of the C_{2v}-symmetry insertion mechanism AU Miguel Gonzalez, Carolina Oliva, and R.Sayos PP 680-692 TE Observation and analysis of the infrared spectra of O_{2}-HF near 3950 cm^{-1} and O_{2}-DF near 2900 cm^{-1} AU Wafaa M.Fawzy, Christopher M.Lovejoy, David J.Nesbitt, and Jon T.Hougen PP 693-705 TE Structure, electronic properties, and vibrational spectra of the water octamer with an extra electron: Ab initio study AU Han Myoung Lee and Kwang S.Kim PP 706-708 TE Cluster nucleation effects in CO(Ar)_{n}: A stochastic analysis AU F.Paesani and F.A.Gianturco PP 709-718
Condensed Phase Dynamics, Structure, and Thermodynamics:
Spectroscopy, Reactions, and Relaxation
TE Vibrational excitation and energy redistribution after ultrafast internal conversion in 4-nitroaniline AU V.Kozich, W.Werncke, J.Dreyer, K.-W.Brzezinka, M.Rini, A.Kummrow, and T.Elsaesser PP 719-726 TE Cumulative reaction probability by constrained dynamics: H transfer in HCN, H_{2}CO, and H_{3}CO AU E.Baloietcha, B.Lasorne, D.Lauvergnat, G.Dive, Y.Justum, and M.Desouter-Lecomte PP 727-739 TE Amide I vibrational modes in glycine dipeptide analog: Ab initio calculation studies AU Sangyob Cha, Sihyun Ham, and Minhaeng Cho PP 740-750 TE pi-hydrogen bonding between water and aromatic hydrocarbons at high temperatures and pressures AU Seiya Furutaka and Shun-ichi Ikawa PP 751-755 TE Scaling for mixtures of hard ions and dipoles in the mean spherical approximation AU L.Blum PP 756-765 TE Time-resolved scavenging and recombination dynamics from I:e^{-} caged pairs AU Jeremiah A.Kloepfer, Victor H.Vilchiz, Victor A.Lenchenkov, Xiyi Chen, and Stephen E.Bradforth PP 766-778 TE Right and wrong near critical endpoints AU Michael E.Fisher and Young C.Kim PP 779-787
Surfaces, Interfaces, and Materials
TE Electronic structure of solid nitromethane: Effects of high pressure and molecular vacancies AU Dionisios Margetis, Efthimios Kaxiras, Marcus Elstner, Th.Frauenheim, and M.Riad Manaa PP 788-799 TE Adsorption of water on the BaF_{2}(111) surface AU David R.Nutt and Anthony J.Stone PP 800-807 TE Transport diffusion of liquid water and methanol through membranes AU Qinxin Zhang, Jie Zheng, Abhijit Shevade, Luzheng Zhang, Stevin H.Gehrke, Grant S.Heffelfinger, and Shaoyi Jiang PP 808-818 TE Origin and consequences of aromatic back-bonding at a transition metal surface: Benzyne on Ir AU S.Yamagishi, S.J.Jenkins, and D.A.King PP 819-824 TE Structure and energetics of alkanethiol adsorption on the Au(111) surface AU Yashar Yourdshahyan and Andrew M.Rappe PP 825-833 TE Angular and energy distributions of D_{2} molecules desorbing from sulfur and oxygen modified V(111) surfaces AU Christian Eibl and Adolf Winkler PP 834-841 TE Excited-state dynamics of alizarin-sensitized TiO_{2} nanoparticles from resonance Raman spectroscopy AU Lian C.T.Shoute and Glen R.Loppnow PP 842-850 TE What can a scanning tunneling microscope image do for the insulating alkanethiol molecules on Au(111) substrates? AU Changgan Zeng, Bin Li, Bing Wang, Haiqian Wang, Kedong Wang, Jinlong Yang, J.G.Hou, and Qingshi Zhu PP 851-856 TE Quasielastic neutron scattering of propylene glycol and its 7-mer confined in clay AU J.Swenson and W.S.Howells PP 857-865 TE Influence of protective layers on the blinking of fluorescent single molecules observed by confocal microscopy and scanning near field optical microscopy AU F.Vargas, O.Hollricher, O.Marti, Schaetzen, and G.Tarrach PP 866-871 TE Ab initio molecular dynamics simulation of the H/InP(100)-water interface AU Narayanan Gayathri, Sergei Izvekov, and Gregory A.Voth PP 872-884 TE A vibrational spectroscopic investigation of the CO+O_{2} reaction on Pt AU J.H.Miners, S.Cerasari, V.Efstathiou, M.Kim, and D.P.Woodruff PP 885-896 TE Effect of polydispersity on Brownian-particle trapping by clusters of traps AU Yurii A.Makhnovskii, Sheh-Yi Sheu, Dah-Yen Yang, and Sheng Hsien Lin PP 897-901 TE Crossover between strong- and weak-field critical adsorption and the determination of the universal exponent eta_{_|_} AU B.Nickel, F.Schlesener, W.Donner, H.Dosch, and C.Detlefs PP 902-908 TE Excited-state absorption of Cr^{3+} in Cs_{2}NaScCl_{6} AU Oliver S.Wenger, Hans U.Guedel, and Stefan Kueck PP 909-913
Polymers, Biopolymers, and Complex Systems
TE Corrections to scaling in the hydrodynamic properties of dilute polymer solutions AU Burkhard Duenweg, Dirk Reith, Martin Steinhauser, and Kurt Kremer PP 914-924 TE Time and length scales of polymer melts studied by coarse-grained molecular dynamics simulations AU J.T.Padding and W.J.Briels PP 925-943 TE The effect of position along the chain on the dynamic properties of hard chain segments AU Julie A.McCormick, Carol K.Hall, and Saad A.Khan PP 944-957