The Journal of Chemical Physics, 2002, V 117, N 3, July 15.
COMMUNICATIONS
TE Large blueshift of the H-Kr stretching frequency of HKrCl upon
complexation with N_{2}
AU Antti Lignell, Leonid Khriachtchev, Mika Pettersson, and Markku Raesaenen
PP 961-964
ARTICLES
Theoretical Methods and Algorithms
TE Stress, virial, and pressure in the theory of atoms in molecules
AU A.Martin Pendas
PP 965-979
TE A general state-selective multireference coupled-cluster algorithm
AU Mihaly Kallay, Peter G.Szalay, and Peter R.Surjan
PP 980-990
TE Quantization of the 3x3 nonadiabatic coupling matrix for three
coupled states of the C_{2}H molecule
AU A.M.Mebel, G.J.Halasz, A.Vibok, A.Alijah, and M.Baer
PP 991-1000
TE Constant-temperature molecular-dynamics algorithms for mixed
hard-core/continuous potentials
AU Yao A.Houndonougbo and Brian B.Laird
PP 1001-1009
TE A linear response approach to second-order electronic transition
intensities for multiconfigurational self-consistent field wave functions
AU Jonna Stalring, Anders Bernhardsson, and Per-Ake Malmqvist
PP 1010-1016
TE Hirshfeld surfaces as approximations to interatomic surfaces
AU A.Martin Pendas, V.Luan~a, L.Pueyo, E.Francisco, and P.Mori-Sanchez
PP 1017-1023
TE Closed loop learning control with reduced space quantum dynamics
AU Young Sik Kim and Herschel Rabitz
PP 1024-1030
TE A new theoretical insight into the nature of intermolecular
interactions in the molecular crystal of urea
AU Robert W.Gora, Wojciech Bartkowiak, Szczepan Roszak, and Jerzy Leszczynski
PP 1031-1039
Gas Phase Dynamics and Structure: Spectroscopy, Molecular
Interactions, Scattering, and Photochemistry
TE Photofragment emission yield spectroscopy of acetylene in the D~
^{1}Pi_{u}, E~ ^{1}A, and F~ ^{1}Sigma_{u}^{+} states by vacuum ultraviolet and
infrared vacuum ultraviolet double-resonance laser excitations
AU Mitsuhiko Kono, Kennosuke Hoshina, and Kaoru Yamanouchi
PP 1040-1046
TE On the spectroscopy of AgCl: A complete active space
self-consistent field+averaged coupled pair functional study
AU A.Ramirez-Solis
PP 1047-1054
TE Photoionization dynamics of the B ^{1}E" state of ammonia
AU S.T.Pratt
PP 1055-1067
TE Quantum beats and Zeeman spectra of glyoxal from superposition
of singlet and triplet states
AU Chushuan Chang and I-Chia Chen
PP 1068-1076
TE A computational study of photoisomerization in Al_{3}O_{3}^{-} clusters
AU X.-Y.Cui, I.Morrison, and J.-G.Han
PP 1077-1084
TE Comparison of electronic decay of valence ionized fluorinated
carbanions and their acids
AU I.B.Mueller, J.Zobeley, and L.S.Cederbaum
PP 1085-1097
TE Mass spectrometric study of double photoionization of HBr molecules
AU Michele Alagia, Mohamed Boustimi, Brunetto G.Brunetti, Pietro Candori,
Stefano Falcinelli, Robert Richter, Stefano Stranges, and Franco Vecchiocattivi
PP 1098-1102
TE Dynamics of proton-acetylene collisions at 30 eV
AU S.A.Malinovskaya, R.Cabrera-Trujillo, John.R.Sabin, E.Deumens, and Y.Oehrn
PP 1103-1108
TE The formation of cyclic water complexes by sequential ring insertion:
Experiment and theory
AU Christian J.Burnham, Sotiris S.Xantheas, Mark A.Miller,
Brian E.Applegate, and Roger E.Miller
PP 1109-1122
TE Photodissociation of CSCl_{2} at 235 nm: Kinetic energy distributions and
branching ratios of Cl atoms and CSCl radicals
AU Tina S.Einfeld, Christof Maul, Karl-Heinz Gericke, and Alexei Chichinin
PP 1123-1129
TE Dissociative ionization of ICl studied by ion imaging spectroscopy
AU Hidetaka Yamada, Nori Taniguchi, Masahiro Kawasaki,
Yutaka Matsumi, and Robert J.Gordon
PP 1130-1138
Condensed Phase Dynamics, Structure, and Thermodynamics:
Spectroscopy, Reactions, and Relaxation
TE Isotropic and anisotropic Raman scattering from molecular
liquids measured by spatially masked optical Kerr effect spectroscopy
AU C.J.Fecko, J.D.Eaves, and A.Tokmakoff
PP 1139-1154
TE Local composition fluctuations in strongly nonideal binary mixtures
AU Rajesh K.Murarka and Biman Bagchi
PP 1155-1165
TE Reconstruction of interatomic vectors by principle component
analysis of nuclear magnetic resonance data in multiple alignments
AU Jean-Christophe Hus and Rafael Brueschweiler
PP 1166-1172
TE Simulations of vibrational relaxation in dense molecular fluids.
II. Generalized treatment of thermal equilibration between a sample and a
reservoir
AU Brad Lee Holian
PP 1173-1180
TE Liquid xenon as an ideal probe for many-body effects in impulsive Raman
scattering
AU Nienke H.Boeijenga, Audrius Pugzlys, Thomas l.C.Jansen, Jaap G.Snijders, and
Koos Duppen
PP 1181-1187
TE Dielectric and mechanical relaxation of cresolphthalein-dimethylether
AU M.Paluch, C.M.Roland, and A.Best
PP 1188-1193
TE Nuclear spin relaxation in ligands outside of the first coordination sphere
in a gadolinium (III) complex: Effects of intermolecular forces
AU Danuta Kruk and Jozef Kowalewski
PP 1194-1200
TE A direct interrogation of superfluidity on molecular scales
AU A.V.Benderskii, J.Eloranta, R.Zadoyan, and V.A.Apkarian
PP 1201-1213
TE Calculation of binary hard-sphere mixture radial distribution
functions at contact from an equation of state
AU D.Viduna and W.R.Smith
PP 1214-1219
TE Vibrational dynamics as an indicator of short-time interactions
in glass-forming liquids and their possible relation to cooperativity
AU Sviatoslav A.Kirillov and Spyros N.Yannopoulos
PP 1220-1230
TE Three-particle contribution to sedimentation and collective
diffusion in hard-sphere suspensions
AU B.Cichocki, M.L.Ekiel-Jezewska, P.Szymczak, and E.Wajnryb
PP 1231-1241
TE A polarizable mixed Hamiltonian model of electronic structure
for micro-solvated excited states. I. Energy and gradients
formulation and application to formaldehyde (^{1}A_{2})
AU M.Dupuis, M.Aida, Y.Kawashima, and K.Hirao
PP 1242-1255
TE A polarizable mixed Hamiltonian model of electronic structure
for solvated excited states. II. Application to the blue shift
of the H_{2}CO ^{1}(pi^{*}<--n) excitation in water
AU M.Dupuis, Y.Kawashima, and K.Hirao
PP 1256-1268
TE Dynamics of anions and cations in hydrogensulfides of alkali
metals (NaHS, KHS, RbHS): A proton nuclear magnetic resonance study
AU F.Haarmann, H.Jacobs, J.Senker, and E.Roessler
PP 1269-1278
TE Electron transfer in the D-B-A model system: A vibronic analysis
AU Giovanni Villani
PP 1279-1289
TE Stability of casein micelles in milk
AU R.Tuinier and C.G.de Kruif
PP 1290-1295
Surfaces, Interfaces, and Materials
TE Near-field Raman imaging of organic molecules by an apertureless
metallic probe scanning optical microscope
AU Norikiko Hayazawa, Yasushi Inouye, Zouheir Sekkat, and Satoshi Kawata
PP 1296-1301
TE Effects of morphology on the electronic and transport properties
of Sn-based clathrates
AU Lone Mollnitz, Nick P.Blake, and Horia Metiu
PP 1302-1312
TE Lattice dynamics and methyl rotational excitations of 2-butyne
AU O.Kirstein, M.Prager, M.R.Johnson, and S.F.Parker
PP 1313-1319
TE Hopping dynamics of ions and polarons in disordered materials:
On the potential of nonlinear conductivity spectroscopy
AU Bernhard Roling
PP 1320-1327
TE Theoretical calculation of the electro-absorption spectrum of
the alpha-sexithiophene single crystal
AU Marcin Andrzejak, Piotr Petelenz, Michal Slawik, and R.W.Munn
PP 1328-1335
Polymers, Biopolymers, and Complex Systems
TE Heterogeneous structure of poly(vinyl chloride) as the origin of
anomalous dynamical behavior
AU A.Arbe, A.Moral, A.Alegria, J.Colmenero, W.Pyckhout-Hintzen, D.Richter,
B.Farago, and B.Frick
PP 1336-1350
TE Depletion interactions in suspensions of spheres and rod-polymers
AU Y.-L.Chen and K.S.Schweizer
PP 1351-1362
TE Energy landscapes of model polyalanines
AU Paul N.Mortenson, David A.Evans, and David J.Wales
PP 1363-1376
TE Diffusion-assisted long-range reaction between the ends of a polymer:
Effective sink approximation
AU A.V.Barzykin, K.Seki, and M.Tachiya
PP 1377-1384
TE Polyelectrolytes confined to spherical cavities
AU A.A.C.C.Pais, M.G.Miguel, P.Linse, and B.Lindman
PP 1385-1394
TE Fluorescence dynamics of phenyl-substituted
polyphenylenevinylene-trinitrofluorenone blend systems
AU C.Im, J.M.Lupton, P.Schouwink, S.Heun, H.Becker, and H.Baessler
PP 1395-1402