The Journal of Chemical Physics, 2002, V 117, N 8, 22 August.


TE Foreign and native coordination effects in core-level spectra of mixed Be-Mg clusters AU N.V.Dobrodey, A.I.Streltsov, L.S.Cederbaum, C.Villani, and F.Tarantelli PP 3533-3536 TE Self-assembly of globular particles in a nematic dispersion of colloidal rods AU Paul van der Schoot PP 3537-3540

Theoretical Methods and Algorithms
TE Degenerate perturbation theory corrections for the vibrational self-consistent field approximation: Method and applications AU Nikita Matsunaga, Galina M.Chaban, and R.Benny Gerber PP 3541-3547 TE Wavelets in curvilinear coordinate quantum calculations: H_{2}^{+} electronic states AU A.Maloney, James L.Kinsey, and Bruce R.Johnson PP 3548-3557 TE An effective potential function with enhanced charge-transfer-type interaction for hydrogen-bonding liquids AU Kazuhiko Honda PP 3558-3569 TE Screening and the quantitative pi-model description of the optical spectra and polarizations of phenyl based oligomers AU C.W.M.Castleton and W.Barford PP 3570-3582 TE Rotational Brownian motion of a pair of linear molecules or dipoles with anisotropic interaction AU B.U.Felderhof PP 3583-3596 TE Third-order Douglas-Kroll ab initio model potential for actinide elements AU Jozef Paulovic, Takahito Nakajima, Kimihiko Hirao, and Luis Seijo PP 3597-3604 TE Theory of solutions in the energy representation. II. Functional for the chemical potential AU Nobuyuki Matubayasi and Masaru Nakahara PP 3605-3616 TE Renormalized coupled-cluster calculations of reactive potential energy surfaces: A comparison of the CCSD(T), renormalized CCSD(T), and full configuration interaction results for the collinear BeFH system AU Michael J.McGuire, Karol Kowalski, and Piotr Piecuch PP 3617-3624 TE Wavelet approximation of correlated wave functions. II. Hyperbolic wavelets and adaptive approximation schemes AU Hongjun Luo, Dietmar Kolb, Heinz-Juergen Flad, Wolfgang Hackbusch, and Thomas Koprucki PP 3625-3638
Gas Phase Dynamics and Structure: Spectroscopy, Molecular,
Interactions, Scattering, and Photochemistry
TE Potential energy curves and dipole transition moments for excited electronic states of XeKr and ArNe AU Ioannis D.Petsalakis, Giannoula Theodorakopoulos, Heinz-Peter Liebermann, and Robert J.Buenker PP 3639-3646 TE Quantum dynamics of the N(^{4}S)+O_{2} reaction on the X ^{2}A' and a ^{4}A' surfaces: Reaction probabilities, cross sections, rate constants, and product distributions AU Paolo Defazio, Carlo Petrongolo, Carolina Oliva, Miguel Gonzalez, and Ramon Sayos PP 3647-3655 TE S_{1}-S_{0} vibronic spectra of benzene clusters revisited. I. The tetramer AU Toshifumi Iimori and Yasuhiro Ohshima PP 3656-3674 TE S_{1}-S_{0} vibronic spectra of benzene clusters revisited. II. The trimer AU Toshifumi Iimori, Yasuhito Aoki, and Yasuhiro Ohshima PP 3675-3686 TE Nondipole bound anions: Be_{2}^{-} and Be_{3}^{-} AU Ilya G.Kaplan, Olga Dolgounitcheva, John D.Watts, and J.V.Ortiz PP 3687-3693 TE Laser spectroscopy of NiBr: Ground and low-lying electronic states AU J.W-H.Leung, Xianghuai Wang, and A.S-C.Cheung PP 3694-3700 TE Multiphoton ionization and density functional studies of pyrimidine-(water)_{n} clusters AU Bailin Zhang, Yong Cai, Xiaolan Mu, Nanquan Lou, and Xiuyan Wang PP 3701-3710 TE Vibrational structure in the optical response of small Li-cluster ions AU Christoph Ellert, Martin Schmidt, Hellmut Haberland, Vincent Veyret, and Vlasta Bonacic-Koutecky PP 3711-3714 TE Theoretical electronic structure of the lowest-lying states of the LaF molecule AU H.Fahs, A.R.Allouche, M.Korek, and M.Aubert-Frecon PP 3715-3720 TE Electron attachment time-of-flight mass spectrometry reveals geometrical shell closings in van der Waals aggregates AU Oddur Ingolfsson and Alec M.Wodtke PP 3721-3732 TE Conical intersections and the nonadiabatic reactions H_{2}O+O(^{3}P)<-->OH(A ^{2}Sigma^{+})+OH(X ^{2}Pi) AU Spiridoula Matsika and David R.Yarkony PP 3733-3740 TE Measurements of microwave spectra and structural parameters for methylferrocene AU David S.Margolis, Chakree Tanjaroon, and Stephen G.Kukolich PP 3741-3747
Condensed Phase Dynamics, Structure, and Thermodynamics:
Spectroscopy, Reactions, and Relaxation
TE Infrared spectroscopy of biphenyl under hydrostatic pressure AU K.K.Zhuravlev and M.D.McCluskey PP 3748-3752 TE The structure of a concentrated aqueous solution of tertiary butanol: Water pockets and resulting perturbations AU D.T.Bowron and S.Diaz Moreno PP 3753-3762 TE Study of the triplet and pair structure of strong electrolytes modeled via truncated Coulomb interactions AU S.Jorge, E.Lomba, and J.L.F.Abascal PP 3763-3771 TE Structure and speciation of liquid 2HF/KF: A molecular dynamics study AU Christian Simon, Thierry Cartailler, and Pierre Turq PP 3772-3779 TE The beta-delta phase transition in the energetic nitramine octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine: Thermodynamics AU B.F.Henson, L.Smilowitz, B.W.Asay, and P.M.Dickson PP 3780-3788 TE The beta-delta phase transition in the energetic nitramine-octahydro-1,3,5,7- tetranitro-1,3,5,7-tetrazocine: Kinetics AU L.Smilowitz, B.F.Henson, B.W.Asay, and P.M.Dickson PP 3789-3798 TE On the search for C-H-O hydrogen bonding in aqueous acetic acid: Combined high-pressure infrared spectroscopy and ab initio calculations study AU Hai-Chou Chang, Jyh-Chiang Jiang, Ming-Shan Lin, Hsiang-En Kao, Chun-Min Feng, Yu-Chun Huang, and Sheng Hsien Lin PP 3799-3803 TE Mutual diffusion coefficient of charged particles in the solvent-fixed frame of reference from Brownian dynamics simulation AU J.-F.Dufreche, M.Jardat, T.Olynyk, O.Bernard, and P.Turq PP 3804-3810 TE Identification of the nu_{1}(sigma) mode of linear GeC_{3}Si AU D.L.Robbins, C.M.L.Rittby, and W.R.M.Graham PP 3811-3815 TE The structure of liquid fluorosulfuric acid investigated by neutron diffraction AU S.E.McLain, C.J.Benmore, and J.F.C.Turner PP 3816-3821 TE Spectral analysis of electron transfer kinetics. II AU YounJoon Jung and Jianshu Cao PP 3822-3836 TE Experimental study of the high frequency relaxation process in monohydroxy alcohols AU S.S.N.Murthy and Madhusudan Tyagi PP 3837-3847 TE The underdamped Brownian oscillator model with Ohmic dissipation: Applicability to low-temperature optical spectra AU Mohamad M.Toutounji and Gerald J.Small PP 3848-3855 TE Polarizability anisotropy relaxation in liquid ethanol: A molecular dynamics study AU Marco Paolantoni and Branka M.Ladanyi PP 3856-3873 TE Revealing the physicochemical mechanism for ultrasonic separation of alcohol-water mixtures AU D.M.Kirpalani and F.Toll PP 3874-3877 TE Dynamics of immersed molecules in superfluids AU Michael J.Quist and Veit Elser PP 3878-3885
Surfaces, Interfaces, and Materials
TE Molecular dynamics studies of molecular diffusion in ice Ih AU Tomoko Ikeda-Fukazawa, Shinichiro Horikawa, Takeo Hondoh, and Katsuyuki Kawamura PP 3886-3896 TE Phenomenology of squeezing and sliding of molecularly thin Xe, CH_{4} and C_{16}H_{34} lubrication films between smooth and rough curved solid surfaces with long-range elasticity AU B.N.J.Persson, V.N.Samoilov, S.Zilberman, and A.Nitzan PP 3897-3914 TE Heating in current carrying molecular junctions AU Dvira Segal and Abraham Nitzan PP 3915-3927 TE The p-T dependency of the ice II crystal structure and the effect of helium inclusion AU C.Lobban, J.L.Finney, and W.F.Kuhs PP 3928-3934 TE Density distribution for a polymer adsorbed at an oil-water interface AU Jun Cai and John M.Prausnitz PP 3935-3940 TE Layering structures at free liquid surfaces: The Fisher-Widom line and the capillary waves AU P.Tarazona, E.Chacon, M.Reinaldo-Falagan, and E.Velasco PP 3941-3950 TE Long-range ordering of methylidyne on Pt(1x2) AU M.A.Petersen, D.T.P.Watson, S.J.Jenkins, and D.A.King PP 3951-3955 TE Formation dynamics of layer-by-layer self-assembled films probed by second harmonic generation AU M.Breit, M.Gao, G.von Plessen, U.Lemmer, J.Feldmann, and S.T.Cundiff PP 3956-3960 TE Site-specific fragmentation caused by core-level photoionization: Effect of chemisorption AU Shin-ichi Nagaoka, Kazuhiko Mase, Arinobu Nakamura, Masashi Nagao, Jun Yoshinobu, and Shin-ichiro Tanaka PP 3961-3971 TE Molecular simulation of thin polymer films with functional endgroups AU Satoru Izumisawa and Myung S.Jhon PP 3972-3977 TE Competitive transport and percolation in disordered arrays of molecularly-linked Au nanoparticles AU P.-E.Trudeau, A.Orozco, E.Kwan, and A.-A.Dhirani PP 3978-3981 TE Bulk and interfacial properties of quadrupolar fluids AU V.B.Warshavsky and X.C.Zeng PP 3982-3991 TE Stresses in inhomogeneous suspensions AU Jan K.G.Dhont and W.J.Briels PP 3992-3999 TE A novel algorithm for characterization of order in materials AU Ritesh Shetty, Fernando A.Escobedo, Devashish Choudhary, and Paulette Clancy PP 4000-4009 TE A density functional study of carbon monoxide adsorption on small cationic, neutral, and anionic gold clusters AU X.Wu, L.Senapati, S.K.Nayak, A.Selloni, and M.Hajaligol PP 4010-4015 TE Nonlinear optical properties of oligothiophene self-assembled monolayers on gold substrate AU E.Mishina, Y.Miyakita, Q.-K.Yu, S.Nakabayashi, and H.Sakaguchi PP 4016-4021
Polymers, Biopolymers, and Complex Systems
TE Studies of polymer conformation and dynamics in two dimensions using simulations based on the Dynamic Lattice Liquid (DLL) model AU Piotr Polanowski and Tadeusz Pakula PP 4022-4029 TE Brownian dynamics simulation of linear polymers under elongational flow: Bead-rod model with hydrodynamic interactions AU Igor M.Neelov, David B.Adolf, Alexey V.Lyulin, and Geoffrey R.Davies PP 4030-4041 TE Saturation and entropic trapping of monodisperse polymers in porous media AU Grant I.Nixon and Gary W.Slater PP 4042-4046 TE Dynamics of star-burst dendrimers in solution in relation to their structural properties AU S.Rathgeber, M.Monkenbusch, M.Kreitschmann, V.Urban, and A.Brulet PP 4047-4062 TE Charged polymer membrane translocation AU T.Ambjoernsson, S.P.Apell, Z.Konkoli, E.A.Di Marzio, and J.J.Kasianowicz PP 4063-4073

TE On the photoelectron spectrum of AgO^{-} AU Django H.Andrews, Adam J.Gianola, and W.Carl Lineberger PP 4074-4076
TE Comment on "The effect of the charge density of microemulsion droplets on the bending elasticity of their amphiphilic film" [J. Chem. Phys., v.114, 10105 (2001)] AU V.Lisy PP 4077-4078 TE Reply to "Comment on `The effect of the charge density of microemulsion droplets on the bending elasticity of their amphiphilic film'" [J. Chem. Phys. 117, 4077 (2002)] AU B.Farago and M.Gradzielski PP 4079-4080