The Journal of Chemical Physics, 2000, V 112, N 17, 1 May.
TE Identification of CH_{3}OH_{2}^{+} and H_{3}O^{+}-centered
cluster isomers from fragment-dependent vibrational
predissociation spectra of H^{+}(CH_{3}OH)_{4}H_{2}O
AU C.Chaudhuri, J.C.Jiang, X.Wang, Y.T.Lee, and H.-C.Chang
PP 7279-7282
ARTICLES
TE Thermodynamic integration of the free energy along
a reaction coordinate in Cartesian coordinates
AU W.K.den Otter
PP 7283-7292
TE Including dispersion in configuration interaction-singles
calculations for the spectroscopy of chromophores in solution
AU Sylvio Canuto, Kaline Coutinho, and Michael C.Zerner
PP 7293-7299
TE Evaluation of charge penetration between distributed multipolar
expansions
AU Mark A.Freitag, Mark S.Gordon, Jan H.Jensen, and Walter J.Stevens
PP 7300-7306
TE The mechanical strength of a covalent bond calculated by density
functional theory
AU Martin K.Beyer
PP 7307-7312
TE Inertial stochastic dynamics. I. Long-time-step methods for
Langevin dynamics
AU Daniel A.Beard and Tamar Schlick
PP 7313-7322
TE Inertial stochastic dynamics. II. Influence of inertia on slow
kinetic processes of supercoiled DNA
AU Daniel A.Beard and Tamar Schlick
PP 7323-7338
TE Many-body Green's-function calculations on the electronic
excited states of extended systems
AU So Hirata and Rodney J.Bartlett
PP 7339-7344
TE Simulation of nonadiabatic wave packet interferometry using
classical trajectories
AU Arnaldo Donoso, Daniela Kohen, and Craig C.Martens
PP 7345-7354
TE Optimized effective potential method for polymers
AU P.Suele, S.Kurth, and V.Van Doren
PP 7355-7362
TE Iterative determination of several interior eigenstates of large
matrices: Application to the determination of light-induced
resonances in H_{2}^{+}
AU Philippe Durand, Ivana Paidarova, Georges Jolicard,
and Franti[ess with caron]ek Gemperle
PP 7363-7373
TE Assessment of Gaussian-3 and density functional theories for a
larger experimental test set
AU Larry A.Curtiss, Krishnan Raghavachari, Paul C.Redfern,
and John A.Pople
PP 7374-7383
TE Rydberg states of propyne at 6.8-10.5 eV studied by two-photon
resonant ionization spectroscopy and theoretical calculation
AU Jau-Chin Shieh, Jia-lin Chang, Jen-Chieh Wu, Runhua Li,
A.M.Mebel, Nicholas C.Handy, and Yit-Tsong Chen
PP 7384-7393
TE Fluorescence lifetimes and predissociation processes in the B~
^{2}A' state of CCH
AU Whe-Yi Chiang and Yen-Chu Hsu
PP 7394-7399
TE Tunnelling lifetimes of metastable and binding properties of
stable covalent BeC_{n}^{2-} (n=4,6) dianions
AU A.Dreuw and L.S.Cederbaum
PP 7400-7408
TE Theoretical study on ammonia cluster ions: Nature of kinetic
magic number
AU Hiromi Nakai, Touichirou Goto, Yoshiki Okada, Takaaki Orii,
Kazuo Takeuchi, Masahiko Ichihashi, and Tamotsu Kondow
PP 7409-7415
TE Comparison of direct and resonant scattering for
H_{2}+CN(A ^{2}Pi): Collisional energy transfer versus
predissociation of CN(A)-H_{2} complexes
AU Yaling Chen and Michael C.Heaven
PP 7416-7424
TE Spectroscopic constants and potential energy curves of
tungsten carbide
AU K.Balasubramanian
PP 7425-7436
TE A theoretical study of ion dissociation of H_{2}O^{2+}
AU Katsuyuki Nobusada and Kiyoshi Tanaka
PP 7437-7442
TE Atomization enthalpies and enthalpies of formation of the
germanium clusters, Ge_{5}, Ge_{6}, Ge_{7}, and Ge_{8} by
Knudsen effusion mass spectrometry
AU K.A.Gingerich, R.W.Schmude, Jr., M.Sai Baba, and G.Meloni
PP 7443-7448
TE Bond-breaking in quantum state selected clusters: Inelastic and
nonadiabatic intracluster collision dynamics in
Ar-H_{2}O-->Ar+H(^{2}S)+OH(^{2}Pi_{1/2,3/2}^{+-};N)
AU Ondrej Votava, David F.Plusquellic, Tanya L.Myers,
and David J.Nesbitt
PP 7449-7460
TE State-to-state studies of intramolecular energy transfer in
highly excited HOOH(D): Dependencies on vibrational and
rotational excitation
AU B.Kuhn and T.R.Rizzo
PP 7461-7474
TE Electronic structure and short-range recombination dynamics of
S_{2} in solid argon
AU Toni Kiljunen, Jussi Eloranta, Henrik Kunttu,
Leonid Khriachtchev, Mika Pettersson, and Markku Raesaenen
PP 7475-7483
TE The ab initio calculated dipole moment surface and overtone
relative intensities of CH chromophore in CHCl_{3}
AU Hai Lin, Lan-feng Yuan, Sheng-gui He, Xiao-gang Wang,
and Qing-Shi Zhu
PP 7484-7489
TE ^{19}F/^{23}Na multiple quantum cross polarization NMR in solids
AU Kwang Hun Lim and Clare P.Grey
PP 7490-7504
TE X-ray and molecular dynamics study of liquid structure in pure
methylchloromethane compounds ((CH_{3})_{4-n}CCl_{n})
AU R.Rey, L.C.Pardo, E.Llanta, K.Ando, D.O.Lopez, J.Ll.Tamarit,
and M.Barrio
PP 7505-7517
TE Contributions to the entropy of a glass and liquid, and the
dielectric relaxation time
AU G.P.Johari
PP 7518-7523
TE The short-time dynamics of molecular reorientation in liquids.
I. The instantaneous generalized Langevin equation
AU Joonkyung Jang and Richard M.Stratt
PP 7524-7537
TE The short-time dynamics of molecular reorientation in liquids.
II. The microscopic mechanism of rotational friction
AU Joonkyung Jang and Richard M.Stratt
PP 7538-7550
TE Structure of the equiatomic liquid alloys K-Sb, K-Bi, and Rb-Bi
over a wide temperature range
AU K.Hochgesand and R.Winter
PP 7551-7556
TE Understanding the anomalous 1/t^{3} time dependence of velocity
correlation function in one dimensional Lennard-Jones systems
AU Goundla Srinivas and Biman Bagchi
PP 7557-7563
TE Applying molecular theory to steady-state diffusing systems
AU Laura J.Douglas Frink, Aidan Thompson, and Andrew G.Salinger
PP 7564-7571
TE Shannon information entropies of molecules and functional groups
in the self-consistent reaction field
AU Minhhuy Ho, B.James Clark, Vedene H.Smith, Jr., Donald F.Weaver,
Carlo Gatti, Robin P.Sagar, and Rodolfo O.Esquivel
PP 7572-7580
TE Fluid transport properties by equilibrium molecular dynamics.
III. Evaluation of united atom interaction potential models for
pure alkanes
AU D.K.Dysthe, A.H.Fuchs, and B.Rousseau
PP 7581-7590
TE Structure determination of propyne and 3,3,3-trifluoropropyne on
Cu(111)
AU R.L.Toomes, R.Lindsay, P.Baumgaertel, R.Terborg, J.-T.Hoeft,
A.Koebbel, O.Schaff, M.Polcik, J.Robinson, D.P.Woodruff,
A.M.Bradshaw, and R.M.Lambert
PP 7591-7599
TE A helium atom scattering study of the adsorption of NO on Pt(111)
AU P.Fouquet, A.P.Graham, and G.Witte
PP 7600-7605
TE Quantitative measurement of guest-host interactions in
supramolecular systems: A comparative Brillouin scattering study
of the Dianin's compound clathrand and two of its isostructural
clathrates
AU C.A.Sandstedt, D.Michalski, and C.J.Eckhardt
PP 7606-7614
TE Vibrational relaxation of cyanide at the metal/electrolyte
interface
AU Christopher Matranga and Philippe Guyot-Sionnest
PP 7615-7621
TE The influence of both coordination number and lattice constant
on the nonmetal to metal transition
AU I.N.Yakovkin and P.A.Dowben
PP 7622-7626
TE A Monte Carlo study of the pattern formation during transitions
in n-alkane crystals
AU T.Yamamoto, S.Matsumoto, and M.Hirose
PP 7627-7633
TE Identification of trihalide anions in
bis(ethylenedithio)tetrathiafulvalene salts by Raman spectroscopy
AU R.Wojciechowski, J.Ulanski, S.Lefrant, E.Faulques, E.Laukhina,
and V.Tkacheva
PP 7634-7640
TE Representation of the 6D potential energy surface for a diatomic
molecule near a solid surface
AU H.F.Busnengo, A.Salin, and W.Dong
PP 7641-7651
TE Adsorption and desorption processes of CO on the Pd(110)
surface: Isothermal kinetics measurements
AU Kazutoshi Yagi-Watanabe and Hirohito Fukutani
PP 7652-7659
TE The role of steps in the dynamics of hydrogen dissociation on
Pt(533)
AU A.T.Gee, B.E.Hayden, C.Mormiche, and T.S.Nunney
PP 7660-7668
TE Complete analysis of the surface-enhanced Raman scattering of
pyrazine on the silver electrode on the basis of a resonant
charge transfer mechanism involving three states
AU Juan F.Arenas, Mark S.Woolley, Isabel Lopez Tocon, Juan C.Otero,
and Juan I.Marcos
PP 7669-7683
TE A quantum molecular dynamics study of exciton self-trapping in
conjugated polymers: Temperature dependence and spectroscopy
AU Mark N.Kobrak and Eric R.Bittner
PP 7684-7692
TE End-to-end distribution function for dilute polymers
AU Sergio Caracciolo, Maria Serena Causo, and Andrea Pelissetto
PP 7693-7710
TE A lattice model Monte Carlo study of coil-to-globule and other
conformational transitions of polymer, amphiphile, and solvent
AU Deirdre E.Jennings, Yuri A.Kuznetsov, Edward G.Timoshenko,
and Kenneth A.Dawson
PP 7711-7722
TE Surface of active polarons: A semiexplicit solvation method for
biomolecular dynamics
AU S.Roy Kimura, Richard C.Brower, Chao Zhang,
and Masamichi Sugimori
PP 7723-7734
TE Diffusion-limited coalescence and annihilation in random media
AU Catalin Mandache and Daniel ben-Avraham
PP 7735-7740