The Journal of Chemical Physics, 2004, V 120, N 17, 1 May.


ARTICLES

Theoretical Methods and Algorithms
TE Interelectronic angle densities of equivalent electrons in Hartree-Fock theory of atoms AU Toshikatsu Koga and Hisashi Matsuyama PP 7831-7836 TE Monomer basis-set truncation effects in calculations of interaction energies: A model study AU Anna Kaczmarek, Andrzej J.Sadlej, and Jerzy Leszczynski PP 7837-7848 TE A computational strategy for geometry optimization of ionic and covalent excited states, applied to butadiene and hexatriene AU Martial Boggio-Pasqua, Michael J.Bearpark, Michael Klene, and Michael A.Robb PP 7849-7860 TE Body frames in the separation of collective angles in quantum N-body problems AU A.V.Meremianin PP 7861-7876 TE A growing string method for determining transition states: Comparison to the nudged elastic band and string methods AU Baron Peters, Andreas Heyden, Alexis T.Bell, and Arup Chakraborty PP 7877-7886 TE Extracting atoms from molecular electron densities via integral equations AU Andrew T.B.Gilbert, Peter M.W.Gill, and Stephen W.Taylor PP 7887-7893
Gas Phase Dynamics and Structure: Spectroscopy,
Molecular Interactions, Scattering, and Photochemistry
TE The role of symmetry and optical selection rules in revealing the molecular structure of the lowest Rydberg and ionic states of the 1,4-diazabicyclo[2.2.2]octane-Ar_{n} (n=1,2,3) van der Waals complexes AU David E.Belcher, Mark J.Watkins, Nicola Tonge, and Martin C.R.Cockett PP 7894-7900 TE Two- and three-body photodissociation of gas phase I_{3}^{-} AU Alexandra A.Hoops, Jason R.Gascooke, Ann Elise Faulhaber, Kathryn E.Kautzman, and Daniel M.Neumark PP 7901-7909 TE Measurement of orientation and alignment moment relaxation by polarization spectroscopy: Theory and experiment AU Matthew L.Costen, Hilary J.Crichton, and Kenneth G.McKendrick PP 7910-7926 TE Electronic properties of CrF and CrCl in the X ^{6}Sigma^{+} state: Observation of the halogen hyperfine structure by Fourier transform microwave spectroscopy AU Kaoru Katoh, Toshiaki Okabayashi, Mitsutoshi Tanimoto, Yoshihiro Sumiyoshi, and Yasuki Endo PP 7927-7932 TE Electron momentum spectroscopy of CF_{2}Cl_{2}: Experimental and theoretical momentum profiles for outer valence orbitals AU XiangJun Chen, LiXia Zhou, XuHuai Zhang, XiaoFeng Yin, ChunKai Xu, Xu Shan, Zheng Wei, and KeZun Xu PP 7933-7938 TE Complete basis set extrapolated potential energy, dipole, and polarizability surfaces of alkali halide ion-neutral weakly avoided crossings with and without applied electric fields AU Timothy J.Giese and Darrin M.York PP 7939-7948 TE Ground and excited states of NH_{4}: Electron propagator and quantum defect analysis AU J.V.Ortiz, I.Martin, A.M.Velasco, and C.Lavin PP 7949-7954 TE Products of the addition of water molecules to Al_{3}O_{3}^{-} clusters: Structure, bonding, and electron binding energies in Al_{3}O_{4}H_{2}^{-}, Al_{3}O_{5}H_{4}^{-}, Al_{3}O_{4}H_{2}, and Al_{3}O_{5}H_{4} AU Francisco J.Tenorio, Ian Murray, Ana Martinez, Kenneth J.Klabunde, and J.V.Ortiz PP 7955-7962 TE Theoretical prediction of electronic structures of fully pi-conjugated zinc oligoporphyrins with curved surface structures AU Yoichi Yamaguchi PP 7963-7970 TE Quantum chemical density-functional theory calculations of the structures of defect C_{60} with four vacancies AU Yun Hang Hu and Eli Ruckenstein PP 7971-7975 TE Exploring the dynamics of hydrogen atom release from the radical-radical reaction of O(^{3}P) with C_{3}H_{5} AU Sun-Kyu Joo, Lee-Kyoung Kwon, Hohjai Lee, and Jong-Ho Choi PP 7976-7982 TE Formation of doubly positively charged diatomic ions of Mo_{2}^{2+} produced by Ar^{+} sputtering of an Mo metal surface AU Klaus Franzreb, Richard C.Sobers, Jr., Jan Loerincik, and Peter Williams PP 7983-7986 TE Calculation of the transport properties of carbon dioxide. II. Thermal conductivity and thermomagnetic effects AU Steffen Bock, Eckard Bich, Eckhard Vogel, Alan S.Dickinson, and Velisa Vesovic PP 7987-7997 TE Positive electron affinity of fullerenes: Its effect and origin AU Ji Luo, L.-M.Peng, Z.Q.Xue, and J.L.Wu PP 7998-8001 TE Quantum model simulations of symmetry breaking and control of bond selective dissociation of FHF^{-} using IR+UV laser pulses AU Nadia Elghobashi, Leticia Gonzalez, and Joern Manz PP 8002-8014 TE Mass analyzed threshold ionization spectroscopy of p-fluorostyrene AU S.Georgiev, H.J.Neusser, and Tapas Chakraborty PP 8015-8019 TE Ab initio study on structural and electronic properties of Ba_{n}O_{m} clusters AU G.Chen, Z.F.Liu, and X.G.Gong PP 8020-8024 TE Yield of electronically excited N_{2} molecules from the dissociative recombination of N_{2}H^{+} with e^{-} AU Richard E.Rosati, Rainer Johnsen, and Michael F.Golde PP 8025-8030
Condensed Phase Dynamics, Structure, and Thermodynamics:
Spectroscopy, Reactions, and Relaxation
TE Mass transport following impulsive optical excitation AU Tai-Huei Wei, Chi-Chen Wang, Tzung-Tao Wu, Chen-Wei Chen, Xin-Biao Li, Tzer-Hsiang Huang, Sidney Yang, and Tai-Ying Wei PP 8031-8038 TE Adapting the nudged elastic band method for determining minimum-energy paths of chemical reactions in enzymes AU Li Xie, Haiyan Liu, and Weitao Yang PP 8039-8052 TE Fictive temperature, cooling rate, and viscosity of glasses AU Yuanzheng Yue, Renate von der Ohe, and Soren Lund Jensen PP 8053-8059 TE Equation of state and structural changes in diaminodinitroethylene under compression AU Suhithi M.Peiris, Chak P.Wong, and Frank J.Zerilli PP 8060-8066 TE A pulse sequence for directly measuring the anharmonicities of coupled vibrations: Two-quantum two-dimensional infrared spectroscopy AU Eric C.Fulmer, Prabuddha Mukherjee, Amber T.Krummel, and Martin T.Zanni PP 8067-8078 TE Pattern formation in excitable media with concentration-dependent diffusivities AU Marc R.Roussel and Jichang Wang PP 8079-8088 TE Collective dynamics in molten potassium: An inelastic x-ray scattering study AU A.Monaco, T.Scopigno, P.Benassi, A.Giugni, G.Monaco, M.Nardone, G.Ruocco, and M.Sampoli PP 8089-8094 TE Activated radiationless decay of rhodamine-3B: Nonequilibrium polarization effects in viscous solvents AU Jose A.B.Ferreira and Silvia M.B.Costa PP 8095-8106 TE Combined electronic structure/molecular dynamics approach for ultrafast infrared spectroscopy of dilute HOD in liquid H_{2}O and D_{2}O AU S.A.Corcelli, C.P.Lawrence, and J.L.Skinner PP 8107-8117 TE Kinetics of Ca^{2+} complexation with some carbohydrates in aqueous solutions AU E.Baucke, R.Behrends, K.Fuchs, R.Hagen, and U.Kaatze PP 8118-8124 TE Simulations of time-dependent fluorescence in nano-confined solvents AU Ward H.Thompson PP 8125-8133 TE Comparison of kinetic Monte Carlo and molecular dynamics simulations of diffusion in a model glass former AU Thomas F.Middleton and David J.Wales PP 8134-8143 TE Onset of decoherence: Six-wave mixing measurements of vibrational decoherence on the excited electronic state of I_{2} in solid argon AU Z.Bihary, M.Karavitis, and V.Ara Apkarian PP 8144-8156 TE A path integral influence functional for excess electron in fluids: Density-functional formulation AU Tomonari Sumi and Hideo Sekino PP 8157-8165 TE Rapid fluorescence quenching of S_{2}-xanthione by 3,3-diethylpentane in perfluorohydrocarbons AU Ewa Krystkowiak PP 8166-8171
Surfaces, Interfaces, and Materials
TE Molecular dynamics simulations of transport and separation of carbon dioxide-alkane mixtures in carbon nanopores AU Mahnaz Firouzi, Kh.Molaai Nezhad, Theodore T.Tsotsis, and Muhammad Sahimi PP 8172-8185 TE Characterization of the molecular parameters determining charge transport in anthradithiophene AU O.Kwon, V.Coropceanu, N.E.Gruhn, J.C.Durivage, J.G.Laquindanum, H.E.Katz, J.Cornil, and J.L.Bredas PP 8186-8194 TE Dynamics of caged ions in glassy ionic conductors AU J.Habasaki, K.L.Ngai, and Y.Hiwatari PP 8195-8200 TE Signatures of beta-sheet secondary structures in linear and two-dimensional infrared spectroscopy AU Christopher M.Cheatum, Andrei Tokmakoff, and Jasper Knoester PP 8201-8215 TE Atomic hydrogen interaction with Ru(10_10) AU E.Vesselli, G.Comelli, and R.Rosei PP 8216-8221 TE Different adsorption structures of pyridine on Si(001) and Ge(001) surfaces AU Hyung-Jin Kim and Jun-Hyung Cho PP 8222-8225 TE Dissociative photoionization of N_{2}O in the region of the N_{2}O^{+}(B ^{2}Pi) state studied by ion-electron velocity vector correlation AU M.Lebech, J.C.Houver, D.Dowek, and R.R.Lucchese PP 8226-8240 TE Simplified crossover droplet model for adsorption of pure fluids in slit pores AU S.B.Kiselev and J.F.Ely PP 8241-8252
Polymers, Biopolymers, and Complex Systems
TE Amplification of chirality in helical supramolecular polymers beyond the long-chain limit AU Jeroen van Gestel, Paul van der Schoot, and M.A.J.Michels PP 8253-8261 TE Mesoscopic model for diffusion-influenced reaction dynamics AU Kay Tucci and Raymond Kapral PP 8262-8270 TE Folding of small proteins using a single continuous potential AU Seung-Yeon Kim, Julian Lee, and Jooyoung Lee PP 8271-8276 TE Relaxation processes in mixtures of liquid crystals and polymers near phase boundaries and during phase separation AU E.Freyssingeas, M.Graca, S.A.Wieczorek, and R.Holyst PP 8277-8282 TE Jamming concepts in cold polymeric glasses AU Tsuyoshi Koga and Sam F.Edwards PP 8283-8291 TE A finite-size scaling study of a model of globular proteins AU D.L.Pagan, M.E.Gracheva, and J.D.Gunton PP 8292-8298 TE Bulk and interfacial properties of binary polymer mixtures AU P.Bryk and S.Sokolowski PP 8299-8306 TE Thermodynamics of beta-amyloid fibril formation AU G.Tiana, F.Simona, R.A.Broglia, and G.Colombo PP 8307-8317 TE Crystal nucleation for a model of globular proteins AU Andrey Shiryayev and James D.Gunton PP 8318-8326 TE Density and energy relaxation in an open one-dimensional system AU Prasanth P.Jose and Biman Bagchi PP 8327-8333
LETTERS TO THE EDITOR

Comments
TE Comment on "Group-theoretical analysis of the electronic structure data for molecular ions C_{60}^{N+|-} (I_{h}) derived from multipole expansion of the Coulomb interelectronic interactions" [J. Chem. Phys., v.119, 11429 (2003)] AU A.V.Nikolaev and K.H.Michel PP 8334