The Journal of Chemical Physics, 2000, V 113, N 17, 1 November.
TE Quasimicrowave spectroscopy of nonpolar diatomic molecules by
using optical phase-locked lasers
AU Motohiro Kumagai, Hideto Kanamori, Michio Matsushita,
and Tatsuhisa Kato
PP 7031-7034
ARTICLES
TE Efficient free energy calculations by variationally optimized
metric scaling: Concepts and applications to the volume
dependence of cluster free energies and to solid-solid phase
transitions
AU Mark A.Miller and William P.Reinhardt
PP 7035-7046
TE Mixed quantum-classical molecular dynamics: Aspects of the
multithreads algorithm
AU Chun-Cheng Wan and Jeremy Schofield
PP 7047-7054
TE Electronic and vibronic contributions to two-photon absorption
of molecules with multi-branched structures
AU Peter Macak, Yi Luo, Patrick Norman, and Hans Agren
PP 7055-7061
TE Charge-transfer correction for improved time-dependent local
density approximation excited-state potential energy curves:
Analysis within the two-level model with illustration for H_{2}
and LiH
AU Mark E.Casida, Fabien Gutierrez, Jingang Guan,
Florent-Xavier Gadea, Dennis Salahub, and Jean-Pierre Daudey
PP 7062-7071
TE Calculation of the two-dimensional vibrational response function
AU Jaeyoung Sung and Minhaeng Cho
PP 7072-7083
TE Time-dependent density-functional determination of arbitrary
singlet and triplet excited-state potential energy surfaces:
Application to the water molecule
AU Zheng-Li Cai, David J.Tozer, and Jeffrey R.Reimers
PP 7084-7096
TE A simple method for deriving kinetic energy operators
AU Xiao-Gang Wang and Tucker Carrington, Jr.
PP 7097-7101
TE Generalized variational density functional perturbation theory
AU Anna Putrino, Daniel Sebastiani, and Michele Parrinello
PP 7102-7109
TE The accuracy of the pseudopotential approximation. III. A
comparison between pseudopotential and all-electron methods for
Au and AuH
AU Peter Schwerdtfeger, J.Reuben Brown, Jon K.Laerdahl,
and Hermann Stoll
PP 7110-7118
TE Photodissociation of polarized diatomic molecules in the axial
recoil limit: Control of atomic polarization
AU Jonathan G.Underwood and Ivan Powis
PP 7119-7130
TE Environment-induced corrections to the spin Hamiltonian as
dynamic frequency shifts in nuclear magnetic resonance
AU G.Karthik and Anil Kumar
PP 7131-7139
TE The initial implementation and applications of a general active
space coupled cluster method
AU Jeppe Olsen
PP 7140-7148
TE Quantum yields and energy partitioning in the ultraviolet
photodissociation of 1,2 dibromo-tetrafluoroethane (Halon-2402)
AU Peng Zou, W.Sean McGivern, Osman Sorkhabi, Arthur G.Suits,
and Simon W.North
PP 7149-7157
TE Quantum scattering calculations for the electronically
nonadiabatic Br(^{2}P_{1/2})+H_{2}-->HBr+H reaction
AU Toshiyuki Takayanagi and Yuzuru Kurosaki
PP 7158-7164
TE Investigation of the vibrational dynamics of the HCN/CNH isomers
through high order canonical perturbation theory
AU Dominique Sugny, Marc Joyeux, and Edwin L.Sibert III
PP 7165-7177
TE Raman spectra of rhodium trimers in argon matrices
AU Li Fang, Xiaole Shen, Xiaoyu Chen, and John R.Lombardi
PP 7178-7181
TE Quantum dynamics study of the Cl+D_{2} reaction: Time-dependent
wave packet calculations
AU Ben-Hui Yang, Bi-Yu Tang, Hong-Ming Yin, Ke-Li Han,
and John Z.H.Zhang
PP 7182-7187
TE Photoelectron spectroscopy of ammonia: Mode-dependent
vibrational autoionization
AU J.A.Bacon and S.T.Pratt
PP 7188-7196
TE Binary nucleation of n-octane and i-octane
AU G.Jay Doster, John L.Schmitt, and Gary L.Bertrand
PP 7197-7203
TE Photoabsorption spectra of argon cation clusters: Monte Carlo
simulations using many-body polarization
AU Jose A.Gascon and Randall W.Hall
PP 7204-7210
TE Measurement of the electronic wave function: Separated atom wave
function analysis of the R-dependent hyperfine constants of the
iodine monochloride A state
AU William S.Barney, Colin M.Western, and Kenneth C.Janda
PP 7211-7223
TE The A~ ^{2}Sigma^{+} state of Ar-NO
AU Jerome Lozeille, Stuart D.Gamblin, Sophia E.Daire,
Timothy G.Wright, and David M.Smith
PP 7224-7236
TE The near ultraviolet spectrum of the FCO radical: Re-assignment
of transitions and predissociation of the electronically excited
state
AU Wendy H.Howie, Ian C.Lane, and Andrew J.Orr-Ewing
PP 7237-7251
TE Structure and spectroscopy of the He_{2}Cl_{2} van der Waals
cluster
AU Marta I.Hernandez, Nadine Halberstadt, William D.Sands,
and Kenneth C.Janda
PP 7252-7267
TE Semiempirical tight binding method study of small Ge and Sn
clusters
AU Chulsu Jo and Keeyung Lee
PP 7268-7272
TE Ro-vibrational levels for HF_{2}^{+}: The effect of rotation on
vibrational splittings for proton transfer
AU I.P.Hamilton, Xudong T.Wu, and Tucker Carrington, Jr.
PP 7273-7275
TE State-to-state and total rotational energy transfer rate
constants for CN(B ^{2}Sigma^{+},v=0,N)+He and C_{2}N_{2}
AU Jingzhong Guo, C.M.Sadowski, Q.Gao, and F.J.Morgan
PP 7276-7285
TE Rydberg states of the allyl radical observed by two-photon
resonant ionization spectroscopy
AU Jen-Chieh Wu, Runhua Li, Jia-lin Chang, and Yit-Tsong Chen
PP 7286-7291
TE Intermultiplet interactions in normal and local mode molecules
in the algebraic force-field expansion approach
AU Tokuei Sako, Kaoru Yamanouchi, and Francesco Iachello
PP 7292-7305
TE Calculation of the absolute hydration enthalpy and free energy
of H^{+} and OH^{-}
AU J.A.Mejias and S.Lago
PP 7306-7316
TE Binary condensation in a supersonic nozzle
AU Barbara E.Wyslouzil, Christopher H.Heath, Janice L.Cheung,
and Gerald Wilemski
PP 7317-7329
TE Probing the effect of the H_{2} rotational state in
O(^{1}D)+H_{2}-->OH+H: Theoretical dynamics including
nonadiabatic effects and a crossed molecular beam study
AU Stephen K.Gray, Gabriel G.Balint-Kurti, George C.Schatz,
Jim J.Lin, Xianghong Liu, Steve Harich, and Xueming Yang
PP 7330-7344
TE Density functional studies of UO_{2}^{2+} and AnF_{6} (An=U, Np,
and Pu) using scalar-relativistic effective core potentials
AU Young-Kyu Han and Kimihiko Hirao
PP 7345-7350
TE Semiclassical modeling of state-specific dissociation rates in
diatomic gases
AU Sergey O.Macheret and Igor V.Adamovich
PP 7351-7361
TE A comprehensive photoabsorption, photoionization, and shake-up
excitation study of the C 1s cross section of benzene
AU E.E.Rennie, B.Kempgens, H.M.Koeppe, U.Hergenhahn, J.Feldhaus,
B.S.Itchkawitz, A.L.D.Kilcoyne, A.Kivimaeki, K.Maier,
M.N.Piancastelli, M.Polcik, A.Ruedel, and A.M.Bradshaw
PP 7362-7375
TE Rovibrational spectroscopy of the v=6 manifold in
^{12}C_{2}H_{2} and ^{13}C_{2}H_{2}
AU H.K.Srivastava, A.Conjusteau, H.Mabuchi, A.Callegari,
K.K.Lehmann, G.Scoles, M.L.Silva, and R.W.Field
PP 7376-7383
TE Experimental studies of the NaK 1 ^{3}Delta state
AU J.Huennekens, I.Prodan, A.Marks, L.Sibbach, E.Galle, T.Morgus,
and Li Li
PP 7384-7397
TE Vapor transport within the thermal diffusion cloud chamber
AU Frank T.Ferguson, Richard H.Heist, and Joseph A.Nuth III
PP 7398-7405
TE Theoretical study of the
N(^{2}D)+O_{2}(X ^{3}Sigma_{g}^{-})-->O+NO reaction
AU M.Braunstein and J.W.Duff
PP 7406-7413
TE Rovibrational structures of the pseudorotating lithium trimer
^{21}Li_{3}: Rotationally resolved spectroscopy and ab initio
calculations of the A ^{2}E"<-X ^{2}E' system
AU M.Keil, H.-G.Kraemer, A.Kudell, M.A.Baig, J.Zhu, W.Demtroeder,
and W.Meyer
PP 7414-7431
TE Self-diffusion process in water: Spatial picture of
single-particle density fluctuations
AU Igor M.Svishchev and Alexander Yu.Zassetsky
PP 7432-7436
TE Quantum dynamics in condensed phases via extended modes and
exact interaction propagator relations
AU Steven D.Schwartz
PP 7437-7445
TE Exciplex absorptions and emissions in solid rare gases involving
atomic hydrogen
AU Jussi Eloranta and Henrik Kunttu
PP 7446-7452
TE Motions of diaquahydrogen ions and phase transitions in
dodecatungstophosphoric acid hexahydrate studied by ^{1}H
nuclear magnetic resonance technique
AU Setsuko Sato, Akiko Ido, and Hiroyuki Ishida
PP 7453-7457
TE Thermochemistry of solvation: A self-consistent
three-dimensional reference interaction site model approach
AU Andriy Kovalenko and Thanh N.Truong
PP 7458-7470
TE Picosecond time-resolved resonance Raman observation of the
iso-CH_{2}I-I photoproduct from the "photoisomerization"
reaction of diiodomethane in the solution phase
AU Wai Ming Kwok, Chensheng Ma, Anthony W.Parker, David Phillips,
Michael Towrie, Pavel Matousek, and David Lee Phillips
PP 7471-7478
TE Analysis of a dissipative resonant tunneling trap by
temperature-dependent Langevin-Schroedinger equations
AU Uri Peskin
PP 7479-7487
TE A Gibbs ensemble Monte Carlo study of phase coexistence in the
solvent primitive model
AU Tamas Kristof, Dezsoe Boda, Istvan Szalai, and Douglas Henderson
PP 7488-7491
TE Equation of state and temperature measurements for shocked
nitromethane
AU J.M.Winey, G.E.Duvall, M.D.Knudson, and Y.M.Gupta
PP 7492-7501
TE Preferential solvation in supercritical fluids: An integral
equation study
AU S.A.Egorov
PP 7502-7510
TE Implementation and refinement of the modified-conductorlike
screening quantum mechanical solvation model at the MP2 level
AU Kim K.Baldridge and Volker Jonas
PP 7511-7518
TE Ground state gas and solution phase conformational dynamics of
polar processes: Furfural systems
AU Kim K.Baldridge, Volker Jonas, and Alex D.Bain
PP 7519-7529
TE The Yang-Yang relation and the specific heats of propane and
carbon dioxide
AU G.Orkoulas, Michael E.Fisher, and Cevat Uestuen
PP 7530-7545
TE Wave-packet dynamics in a cyanine dye molecule excited with
femtosecond chirped pulses
AU Kazuhiko Misawa and Takayoshi Kobayashi
PP 7546-7553
TE Mesoscopic bead-and-spring model of hard spherical particles in
a rubber matrix. I. Hydrodynamic reinforcement
AU Guido Raos and Giuseppe Allegra
PP 7554-7563
TE Characterization of surface defects on MgO thin films by
ultraviolet photoelectron and metastable impact electron
spectroscopies
AU A.Kolmakov, J.Stultz, and D.W.Goodman
PP 7564-7570
TE Temperature dependence of electron transmission through
organized organic thin films
AU Avner Haran, Dimitre Dimitrov, Sofia Trakhtenberg, and Ron Naaman
PP 7571-7577
TE Optical activity effects in second harmonic generation from
anisotropic chiral thin films
AU Sonja Sioncke, Sven Van Elshocht, Thierry Verbiest,
Andre Persoons, Martti Kauranen, Karen E.S.Phillips,
and Thomas J.Katz
PP 7578-7581
TE A theoretical study of the chemical vapor deposition of (100)
diamond: An explanation for the slow growth of the (100) surface
AU Jeung Ku Kang and Charles B.Musgrave
PP 7582-7587
TE Two- and N-step correlated models for the analysis of molecular
dynamics trajectories of linear molecules in silicalite
AU Pierfranco Demontis, Giuseppe B.Suffritti, and Antonio Tilocca
PP 7588-7592
TE Effect of charge transfer interaction and disorderness on
transport properties of polyaniline systems
AU Swapan Chakrabarti, S.N.Bhattacharya, D.Banerjee,
and R.Bhattacharyya
PP 7593-7597
TE Bimolecular recombination quenching in Langmuir Blodgett
multilayers
AU J.E.Elliott, I.S.Jeong, K.Scott, K.J.Donovan, and E.G.Wilson
PP 7598-7605
TE Influence of electric field on interwell tunneling rate in quasi
two dimensional organic quantum wells
AU K.J.Donovan, J.E.Elliott, I.S.Jeong, K.Scott, and E.G.Wilson
PP 7606-7612
TE On the non-Arrhenius temperature dependence of the interwell
electron tunneling rate in quasi two dimensional organic quantum
wells
AU I.S.Jeong, K.Scott, K.J.Donovan, and E.G.Wilson
PP 7613-7620
TE ^{1}H NMR study of the local magnetic field gradients in
evoluting porous structures. An application to cement gels
AU A.Leventis, G.Papavassiliou, M.Fardis, F.Milia, E.Chaniotakis,
J.Dolinsek, and T.Apih
PP 7621-7626
TE Triplet states in a series of Pt-containing ethynylenes
AU J.S.Wilson, A.Koehler, R.H.Friend, M.K.Al-Suti,
M.R.A.Al-Mandhary, M.S.Khan, and P.R.Raithby
PP 7627-7634
TE Diffusional behavior of polypeptides in the thermotropic liquid
crystalline state as studied by the pulse field-gradient
spin-echo ^{, v.1}H nuclear magnetic resonance method
AU Yige Yin, Chenhua Zhao, Shigeki Kuroki, and Isao Ando
PP 7635-7639
TE Effects of mechanical stress on the volume phase transition of
poly(N-isopropylacrylamide) based polymer gels
AU T.Takigawa, H.Araki, K.Takahashi, and T.Masuda
PP 7640-7645
TE Ring comb copolymer brushes
AU Edwin Flikkema, Andrei Subbotin, and Gerrit ten Brinke
PP 7646-7651
TE Small-world Rouse networks as models of cross-linked polymers
AU S.Jespersen, I.M.Sokolov, and A.Blumen
PP 7652-7655
TE A mesoscale strength model for silica-filled
polydimethylsiloxane based on atomistic forces obtained from
molecular dynamics simulations
AU D.E.Hanson
PP 7656-7662
TE Energetic frustration and the nature of the transition state in
protein folding
AU Joan-Emma Shea, Jose N.Onuchic, and Charles L.Brooks III
PP 7663-7671
TE Colloidal electrolyte friction and sedimentation: A
mode-coupling approach
AU Markus Kollmann and Gerhard Naegele
PP 7672-7688
TE Interfaces, wetting, and capillary nematization of a hard-rod
fluid: Theory for the Zwanzig model
AU Rene van Roij, Marjolein Dijkstra, and Robert Evans
PP 7689-7701
TE Time scales and pathways for kinetic energy relaxation in
solvated proteins: Application to carbonmonoxy myoglobin
AU Diane E.Sagnella, John E.Straub, and D.Thirumalai
PP 7702-7711
LETTERS TO THE EDITOR
TE Erratum: "A new potential surface and quasiclassical trajectory
study of H+H_{2}O-->OH+H_{2}"
[J. Chem. Phys., v.113, 3150 (2000)]
AU G.-S.Wu, G.C.Schatz, G.Lendvay, D.-C.Fang, and L.B.Harding
PP 7712