The Journal of Chemical Physics, 2003, V 119, N 8, August 22.


ARTICLES

Theoretical Methods and Algorithms
TE Extended Douglas-Kroll transformations applied to the relativistic many-electron Hamiltonian AU Takahito Nakajima and Kimihiko Hirao PP 4105-4111 TE Wave function instabilities in the cis-trans isomerization and singlet-triplet energy gaps in a push-pull compound AU Myrna H.Matus, Renato Contreras, Andres Cedillo, and Marcelo Galvan PP 4112-4116 TE Improved Fermi operator expansion methods for fast electronic structure calculations AU WanZhen Liang, Chandra Saravanan, Yihan Shao, Roi Baer, Alexis T.Bell, and Martin Head-Gordon PP 4117-4125 TE On Loewdin's projection technique and the energy-corrected approaches AU Holger Meisner PP 4126-4133 TE Current transport through molecular electronic devices AU Matthias Ernzerhof and Min Zhuang PP 4134-4140 TE An approximation to the ensemble Kohn-Sham exchange potential for excited states of atoms AU F.Tasnadi and A.Nagy PP 4141-4147 TE Quantum chemistry using the density matrix renormalization group II AU A.O.Mitrushenkov, Roberto Linguerri, Paolo Palmieri, and Guido Fano PP 4148-4158
Gas Phase Dynamics and Structure: Spectroscopy,
Molecular Interactions, Scattering, and Photochemistry
TE Effects of intermolecular interaction on proton tunneling: Theoretical study on two-dimensional potential energy surfaces for 9-hydroxyphenalenone-CO_{2}/H_{2}O complexes AU Hirotoshi Mori, Hiroshi Sekiya, Eisaku Miyoshi, Koichi Mogi, and Yoshiko Sakai PP 4159-4165 TE Guided ion beam studies of the reactions of Ni_{n}^{+} (n=2-18) with O_{2}: Nickel cluster oxide and dioxide bond energies AU Dinesh Vardhan, Rohana Liyanage, and P.B.Armentrout PP 4166-4178 TE Dissociative ionization of ethanol in chirped intense laser fields AU Ryuji Itakura, Kaoru Yamanouchi, Takasumi Tanabe, Tatsuyoshi Okamoto, and Fumihiko Kannari PP 4179-4186 TE Symmetry-adapted direct product discrete variable representation for the coupled angular momentum operator: Application to the vibrations of (CO_{2})_{2} AU Hee-Seung Lee, Hua Chen, and John C.Light PP 4187-4196 TE Variational calculations of HBN energy levels in the X ^{2}Pi and A ^{2}Sigma^{+} states AU Malgorzata Biczysko, Riccardo Tarroni, and Stuart Carter PP 4197-4203 TE Quasiperiodic orbit analysis of nonadiabatic cis-trans photoisomerization dynamics AU Birgit Balzer, Stefan Dilthey, Susanne Hahn, Michael Thoss, and Gerhard Stock PP 4204-4215 TE CCSD(T) intermolecular potential between He atom and ClF molecule: Comparison with experiment AU Rita Prosmiti, Carlos Cunha, Pablo Villarreal, and Gerardo Delgado-Barrio PP 4216-4222 TE Ab initio molecular dynamics study on the excitation dynamics of psoralen compounds AU H.Nakai, Y.Yamauchi, A.Nakata, T.Baba, and H.Takahashi PP 4223-4228 TE Reaction dynamics of Cl+H_{2}S: Rotational and vibrational distribution of HCl probed with time-resolved Fourier-transform spectroscopy AU Kan-Sen Chen, Shin-Shin Cheng, and Yuan-Pern Lee PP 4229-4236 TE Ab initio calculation of the ground (^{1}A') potential energy surface and theoretical rate constant for the Si+O_{2}-->SiO+O reaction AU F.Dayou and A.Spielfiedel PP 4237-4250 TE Regularity in highly excited vibrational dynamics of NOCl (X ^{1}A'): Quantum mechanical calculations on a new potential energy surface AU Takefumi Yamashita and Shigeki Kato PP 4251-4261 TE Orbital interactions and charge redistribution in weak hydrogen bonds: The Watson-Crick AT mimic adenine-2,4-difluorotoluene AU Celia Fonseca Guerra and F.Matthias Bickelhaupt PP 4262-4273 TE Hydrogen bonding and proton transfer in small hydroxylammonium nitrate clusters: A theoretical study AU Saman Alavi and Donald L.Thompson PP 4274-4282 TE Spectroscopic characterization of collision-induced electronic deformation energy using sum rules AU A.Gross and R.D.Levine PP 4283-4293 TE The electronic spectra of aryl olefins: A theoretical study of phenylacetylene AU Luis Serrano-Andres, Manuela Merchan, and Miroslaw Jablonski PP 4294-4304 TE Vacuum ultraviolet mass-analyzed threshold ionization spectroscopy of benzene: Vibrational analysis of C_{6}H_{6}^{+} and C_{6}D_{6}^{+} in the B~ ^{2}E_{2g} state AU Chan Ho Kwon, Hong Lae Kim, and Myung Soo Kim PP 4305-4312 TE Low barrier hydrogen bond in protonated proton sponge. X-ray diffraction, infrared, and theoretical ab initio and density functional theory studies AU Agnieszka J.Bienko, Zdzislaw Latajka, Wanda Sawka-Dobrowolska, Lucjan Sobczyk, Valery A.Ozeryanskii, Alexander F.Pozharskii, Eugeniusz Grech, and Joanna Nowicka-Scheibe PP 4313-4319 TE Photoelectron spectroscopy of s-triazine anion clusters: Polarization-induced electron binding in aza-aromatic molecule AU Jeong Hyun Kim, Jae Kyu Song, Hyokeun Park, Sang Hak Lee, Sang Yun Han, and Seong Keun Kim PP 4320-4327 TE Anharmonic effects on the structural and vibrational properties of the ethyl radical: A path integral Monte Carlo study AU Telesforo Lopez-Ciudad, Rafael Ramirez, Joachim Schulte, and Michael C.Boehm PP 4328-4338 TE Theoretical studies on the variational transitional state theory rate constants for the hydrogen abstraction reaction of O (^{3}P) with CH_{3}Cl and CH_{2}Cl_{2} AU Qingzhu Zhang, Yueshu Gu, and Shaokun Wang PP 4339-4345 TE Aurophilic attraction and excited-state properties of binuclear Au(I) complexes with bridging phosphine and/or thiolate ligands: An ab initio study AU Qing-Jiang Pan and Hong-Xing Zhang PP 4346-4352 TE Microwave spectrum of o-benzyne produced in a discharge nozzle AU S.G.Kukolich, C.Tanjaroon, M.C.McCarthy, and P.Thaddeus PP 4353-4359
Condensed Phase Dynamics, Structure, and Thermodynamics:
Spectroscopy, Reactions, and Relaxation
TE Tracer diffusion of ionic and hydrophobic solutes in water-dimethyl sulfoxide mixtures: Effects of varying composition AU Snehasis Chowdhuri and Amalendu Chandra PP 4360-4366 TE Nontopographic description of inherent structure dynamics in glassformers AU Ludovic Berthier and Juan P.Garrahan PP 4367-4371 TE Viscoelastic properties of Na-Al-PO_{3} glasses and melts AU V.Bogdanov, A.Kisliuk, S.Mamedov, S.Nemilov, D.Quitmann, and M.Soltwisch PP 4372-4388 TE Molecular dynamics with quantum transitions for proton transfer: Quantum treatment of hydrogen and donor-acceptor motions AU Soo Young Kim and Sharon Hammes-Schiffer PP 4389-4398 TE Correlations between heterocycle ring size and x-ray spectra AU E.E.Doomes, R.L.McCarley, and E.D.Poliakoff PP 4399-4404 TE Density of states of a binary Lennard-Jones glass AU Roland Faller and Juan J.de Pablo PP 4405-4408 TE Solvent dependence of solvatochromic shifts and the first hyperpolarizability of para-nitroaniline: A nonmonotonic behavior AU Chuan-Kui Wang, Yan-Hua Wang, Yan Su, and Yi Luo PP 4409-4412 TE The effects of temperature on the hydration structure around Ni^{2+} in concentrated aqueous solution AU Y.S.Badyal and J.M.Simonson PP 4413-4418 TE Short-range order in liquid N-methylformamide HCONHCH_{3}, as studied by x-ray scattering and density functional theory calculations AU Ferid Hammami, Mohamed Bahri, Salah Nasr, Nejmeddine Jaidane, Mohamed Oummezzine, and Robert Cortes PP 4419-4427 TE Crossover critical phenomena in an aqueous electrolyte solution: Light scattering, density and viscosity of the 3-methylpyridine+water+NaBr system AU Maria Paula Hernandez, Francisco Ortega, and Ramon G.Rubio PP 4428-4436 TE The statistical mechanics of the electro-acoustic effects of liquids AU T.Yamaguchi, T.Matsuoka, and S.Koda PP 4437-4448 TE Librational modes of ice I AU Mark W.Severson, J.Paul Devlin, and Victoria Buch PP 4449-4457 TE Isotopic effect on phase equilibria of atomic fluids and their mixtures: A direct comparison between molecular simulation and experiment AU Ariel A.Chialvo and Juske Horita PP 4458-4467 TE Drift velocity of rotating spiral waves in the weak deformation approximation AU Hong Zhang, Bambi Hu, Gang Hu, and Jinghua Xiao PP 4468-4472 TE Dynamics of supercooled liquids: Universality of relaxation time near the crossover temperature AU Jaline Gerardin, Sudarsana Mohanty, and Udayan Mohanty PP 4473-4477 TE Effect of pulse propagation on the two-dimensional photon echo spectrum of multilevel systems AU Dorine Keusters and Warren S.Warren PP 4478-4489 TE Rotational dynamics of colloidal tracer spheres in suspensions of charged rigid rods AU Gijsberta H.Koenderink, Dirk G.A.L.Aarts, and Albert P.Philipse PP 4490-4499 TE Photodissociation of ICN in polar solvents: Evidence for long lived rotational excitation in room temperature liquids AU Amy C.Moskun and Stephen E.Bradforth PP 4500-4515 TE Solvent-polarizability dependence of the relative 2 ^{1}A_{g}(S_{1})- and 1 ^{1}B_{u}(S_{2})-fluorescence intensities of 1,14-diphenyl-1,3,5,7,9,11,13-tetradecaheptaene AU Takao Itoh PP 4516-4521
Surfaces, Interfaces, and Materials
TE CO on Pt(111): A puzzle revisited AU R.A.Olsen, P.H.T.Philipsen, and E.J.Baerends PP 4522-4528 TE Microscopic diffusion model applied to C_{60} fullerene fractals in carbon disulphide solution AU Alok D.Bokare and Archita Patnaik PP 4529-4538 TE Electron-hole pair creation by atoms incident on a metal surface AU J.R.Trail, D.M.Bird, M.Persson, and S.Holloway PP 4539-4549 TE Surface potential measurements as a probe of the charge localization in assemblies of metallic quantum dots: A computational study AU F.Remacle PP 4550-4559 TE High-rank quantum topological electrostatic potential: Molecular dynamics simulation of liquid hydrogen fluoride AU S.Y.Liem and P.L.A.Popelier PP 4560-4566 TE Ab initio simulation of the ice II structure AU A.D.Fortes, I.G.Wood, J.P.Brodholt, and L.Vocadlo PP 4567-4572 TE Nonthermal transport of small sorbates in zeolites: Chaotic dynamics and long jumps AU Dmitry I.Kopelevich and Hsueh-Chia Chang PP 4573-4581
Polymers, Biopolymers, and Complex Systems
TE A statistical mechanical model for inverse melting AU Melissa R.Feeney, Pablo G.Debenedetti, and Frank H.Stillinger PP 4582-4591 TE Protein folding simulations of the hydrophobic-hydrophilic model by combining tabu search with genetic algorithms AU Tianzi Jiang, Qinghua Cui, Guihua Shi, and Songde Ma PP 4592-4596
LETTERS TO THE EDITOR

Notes
TE Can trimers influence the free surface density profile of liquid ^{4}He at zero temperature? AU N.H.March, M.P.Tosi, and A.Minguzzi PP 4597-4598
Errata
TE Erratum: Spectral relaxation in pump-probe transients [J. Chem. Phys., v.118, 9348 (2003)] AU Darcie A.Farrow, Anchi Yu, and David M.Jonas PP 4599