The Journal of Chemical Physics, 2002, V 117, N 3, July 15.


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


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 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