Journal of Chemical Physics, 2000, V 113, N 24, December 22.

TE The nuclear spin-spin coupling constant in He_{2}
AU Magdalena Pecul
PP 10835-10836

TE Electronic instability of isolated SO_{4}^{2-} and its solvation
AU Xue-Bin Wang, John B.Nicholas, and Lai-Sheng Wang
PP 10837-10840


TE Incorporating physical implementation concerns into closed loop quantum control experiments AU J.M.Geremia, Wusheng Zhu, and Herschel Rabitz PP 10841-10848 TE Spectral decomposition and Bloch equation of the operators represented by fixed-centroid path integrals AU Telesforo Lopez-Ciudad and Rafael Ramirez PP 10849-10860 TE Some relationships within the nonlocal chemical reactivity formalism of density functional theory AU E.Chamorro, R.Contreras, and P.Fuentealba PP 10861-10866 TE Extended kinetic models with waiting-time distributions: Exact results AU Anatoly B.Kolomeisky and Michael E.Fisher PP 10867-10877 TE Quantum codes for controlling coherent evolution AU Yehuda Sharf, Timothy F.Havel, and David G.Cory PP 10878-10885 TE Atoms in molecules, an axiomatic approach. I. Maximum transferability AU Paul W.Ayers PP 10886-10898 TE A mobile charge densities in harmonic oscillators (MCDHO) molecular model for numerical simulations: The water-water interaction AU Humberto Saint-Martin, Jorge Hernandez-Cobos, Margarita I.Bernal-Uruchurtu, Ivan Ortega-Blake, and Herman J.C.Berendsen PP 10899-10912 TE Efficient particle-mesh Ewald based approach to fixed and induced dipolar interactions AU Abdulnour Toukmaji, Celeste Sagui, John Board, and Tom Darden PP 10913-10927 TE The electronic structure and electron affinities of higher chlorine oxide radicals ClO_{x} (x=2-4) from photoelectron spectroscopy of ClO_{x}^{-} anions AU Xue-Bin Wang and Lai-Sheng Wang PP 10928-10933 TE Transient resonance Raman spectroscopy and density functional theory investigation of iso-polyhalomethanes containing bromine and/or iodine atoms AU Xuming Zheng, Wei-Hai Fang, and David Lee Phillips PP 10934-10946 TE Vibration-rotation transfer in molecular super rotors AU Anthony J.McCaffery PP 10947-10951 TE The A~<-X~(1+1)REMPI spectrum and high-level ab initio calculations of the complex between NO and N_{2} AU Jerome Lozeille, Sophia E.Daire, Stuart D.Gamblin, Timothy G.Wright, and Edmond P.F.Lee PP 10952-10961 TE Cluster photofragmentation dynamics: Quasiclassical trajectory studies of Ar_{n}-H_{2}S and Ar_{n}-SH (n=1,2) AU Joanna R.Fair and David J.Nesbitt PP 10962-10972 TE Dipole bound and valence state coupling in argon-solvated nitromethane anions AU F.Lecomte, S.Carles, C.Desfrancois, and M.A.Johnson PP 10973-10977 TE Thermodynamic study of the gaseous molecules Al_{2}N, AlN, and Al_{2}N_{2} by Knudsen cell mass spectrometry AU G.Meloni and K.A.Gingerich PP 10978-10982 TE Ab initio and quasiclassical trajectory study of the N(^{2}D)+NO(X^{2}Pi)-->O(^{1}D)+N_{2}(X ^{1}Sigma_{g}^{+}) reaction on the lowest ^{1}A' potential energy surface AU Miguel Gonzalez, R.Valero, and R.Sayos PP 10983-10998 TE Severely perturbed vibrational structure in the 266-310 nm electronic transition of C_{3} AU Mitsuaki Izuha and Kaoru Yamanouchi PP 10999-11008 TE Vibrational wave packets in the B ^{1}Pi_{u} and D ^{1}Sigma_{u}^{+} states of Cs_{2}: Determination of improved Cs_{2}^{+}(X) and Cs_{2}(B) spectroscopic constants AU A.L.Oldenburg, P.C.John, and J.G.Eden PP 11009-11018 TE Statistical rate theory for the HO+O<==>HO_{2}<==>H+O_{2} reaction system: SACM/CT calculations between 0 and 5000 K AU L.B.Harding, A.I.Maergoiz, J.Troe, and V.G.Ushakov PP 11019-11034 TE Effect of pressure and temperature on the competition between nondissociative and dissociative electron attachment to POCl_{3} AU D.H.Williamson, C.A.Mayhew, W.B.Knighton, and E.P.Grimsrud PP 11035-11043 TE Ab initio/spectroscopic interaction potential for He+Ne^{+} AU M.F.Falcetta, M.J.Dorko, and P.E.Siska PP 11044-11054 TE Time-dependent quantum mechanical calculations on H+O_{2} for total angular momentum J>0. III. Total cross sections AU Evelyn M.Goldfield and Anthony J.H.M.Meijer PP 11055-11062 TE Negative ion formation from low energy (0-15 eV) electron impact to CF_{2}Cl_{2} under different phase conditions AU Judith Langer, Sara Matt, Martina Meinke, Petra Tegeder, Aleksandar Stamatovic, and Eugen Illenberger PP 11063-11070 TE Testing van der Waals interactions with quantum dynamics: Repulsive anisotropy and well depth in the LiH+He system AU E.Bodo, F.A.Gianturco, R.Martinazzo, F.Paesani, and M.Raimondi PP 11071-11078 TE Charge transfer between ND_{3}^{+}(nu_{2}^{+}) and phenol AU Ho-Tae Kim, Richard J.Green, and Scott L.Anderson PP 11079-11083 TE An investigation of the F+H_{2} reaction based on a full ab initio description of the open-shell character of the F(^{2}P) atom AU Millard H.Alexander, David E.Manolopoulos, and Hans-Joachim Werner PP 11084-11100 TE Quantum-classical calculation of cross sections and rate constants for the H_{2}+CN-->HCN+H reaction AU Cecilia Coletti and Gert D.Billing PP 11101-11108 TE 9,9'-Bianthryl and its van der Waals complexes studied by rotational coherence spectroscopy: Structure and excited state dynamics AU Takashige Fujiwara, Yo Fujimura, and Okitsugu Kajimoto PP 11109-11126 TE A density-functional study of small titanium clusters AU S.H.Wei, Zhi Zeng, J.Q.You, X.H.Yan, and X.G.Gong PP 11127-11133 TE Selective preparation of enantiomers by laser pulses: From optimal control to specific pump and dump transitions AU L.Gonzalez, K.Hoki, D.Kroener, A.S.Leal, J.Manz, and Y.Ohtsuki PP 11134-11142 TE The infrared spectroscopy of hydrogen-bonded bridges: 2-pyridone-(water)_{n} and 2-hydroxypyridine-(water)_{n} clusters, n=1,2 AU Gina M.Florio, Christopher J.Gruenloh, Robert C.Quimpo, and Timothy S.Zwier PP 11143-11153 TE Rotational dynamics of nondipolar probes in alkane-alkanol mixtures: Microscopic friction on hydrogen bonding and nonhydrogen bonding solute molecules AU G.B.Dutt PP 11154-11158 TE Controlling electron transfer in strong time-dependent fields: Theory beyond the Golden Rule approximation AU Ludwig Hartmann, Igor Goychuk, and Peter Haenggi PP 11159-11175 TE Relaxation in charge-transfer systems with very large tunnel splitting: A semiclassical stochastic approach AU J.Casado-Pascual, C.Denk, M.Morillo, and R.I.Cukier PP 11176-11186 TE The effects of librations on the ^{13}C chemical shift and ^{2}H electric field gradient tensors in beta-calcium formate AU Kevin J.Hallock, Dong Kuk Lee, and A.Ramamoorthy PP 11187-11193 TE Zero-field magnetic resonance of the photo-excited triplet state of pentacene at room temperature AU Tran-Chin Yang, David J.Sloop, S.I.Weissman, and Tien-Sung Lin PP 11194-11201 TE Potential energy surfaces of supercooled water: Intrabasin and interbasin structures explored by quenching, normal mode excitation, and basin hopping AU Hideki Tanaka PP 11202-11211 TE Dephasing of individual rotational states in liquids AU Joonkyung Jang and Richard M.Stratt PP 11212-11221 TE Spectroscopy and dynamics of mixtures of water with acetone, acetonitrile, and methanol AU Dean S.Venables and Charles A.Schmuttenmaer PP 11222-11236 TE Theoretical studies on anomalous phases of photodoped systems in two-band model AU Hidemi Nagao, Masamichi Nishino, Yasuteru Shigeta, Yasunori Yoshioka, and Kizashi Yamaguchi PP 11237-11244 TE Mechanisms of the ultrafast production and recombination of solvated electrons in weakly polar fluids: Comparison of multiphoton ionization and detachment via the charge-transfer-to-solvent transition of Na^{-} in THF AU Ignacio B.Martini, Erik R.Barthel, and Benjamin J.Schwartz PP 11245-11257 TE Memory function for dielectric relaxation AU R.Diaz-Calleja, A.Garcia-Bernabe, M.J.Sanchis, and L.F.del Castillo PP 11258-11263 TE Combined Hartree-Fock quantum mechanical and molecular mechanical molecular dynamics simulations of water at ambient and supercritical conditions AU Yaoquan Tu and Aatto Laaksonen PP 11264-11269 TE Nonequilibrium formulation of infrared frequencies and intensities in solution: Analytical evaluation within the polarizable continuum model AU Chiara Cappelli, Stefano Corni, Roberto Cammi, Benedetta Mennucci, and Jacopo Tomasi PP 11270-11279 TE The power law relation of spiral waves in the Belousov-Zhabotinsky reaction AU Yan Li, Shufeng Bai, and Qi Ouyang PP 11280-11283 TE Interaction of sulfur with Pt(111) and Sn/Pt(111): Effects of coverage and metal-metal bonding on reactivity toward sulfur AU Jose A.Rodriguez, Jan Hrbek, Mark Kuhn, Tomas Jirsak, Sanjay Chaturvedi, and Amitesh Maiti PP 11284-11292 TE Nonlinear effects of physisorption on static friction AU G.T.Gao, X.C.Zeng, and D.J.Diestler PP 11293-11296 TE Orientation of thin liquid crystal films on buffed polyimide alignment layers: A near-edge x-ray absorption fine structure investigation AU Klaus Weiss, Christof Woell, and Diethelm Johannsmann PP 11297-11305 TE Vibronic interpretation of the low-energy absorption spectrum of the sexithiophene single crystal AU Piotr Petelenz and Marcin Andrzejak PP 11306-11314 TE Self-affine silver films and surface-enhanced Raman scattering: Linking spectroscopy to morphology AU C.Douketis, T.L.Haslett, Z.Wang, M.Moskovits, and S.Iannotta PP 11315-11323 TE Glass transition and layering effects in confined water: A computer simulation study AU P.Gallo, M.Rovere, and E.Spohr PP 11324-11335 TE Fluctuations in the number of irreversibly adsorbed particles AU Zbigniew Adamczyk, Lilianna Szyk-Warszynska, B.Siwek, and P.Weronski PP 11336-11342 TE Thermodynamic aspects in a simplified model for the folding of two-stranded coiled-coils AU Silvia G.Prolongo, Ana M.Rubio, and Antonio Rey PP 11343-11354 TE Monte Carlo study of the microphase separation of cross-linked polymer blends AU Stefan Lay, Jens-Uwe Sommer, and Alexander Blumen PP 11355-11363 TE A microemulsion model on sc, bcc and fcc lattices: Ground state properties AU C.Buzano and M.Pretti PP 11364-11371 TE Rigorous Franck-Condon absorption and emission spectra of conjugated oligomers from quantum chemistry AU Stoyan Karabunarliev, Martin Baumgarten, Eric R.Bittner, and Klaus Muellen PP 11372-11381 TE A configurational-bias approach for the simulation of inner sections of linear and cyclic molecules AU Zhong Chen and Fernando A.Escobedo PP 11382-11392 TE Osmotic pressure of ring polymer solutions: A Monte Carlo study AU Edwin Flikkema and Gerrit ten Brinke PP 11393-11395

TE Comment on "From Rouse dynamics to local relaxation: A neutron spin echo study on polyisobutylene melts" [J. Chem. Phys., v.111, 6107 (1999)] AU Ludger Harnau PP 11396-11397 TE Response to "Comment on `From Rouse dynamics to local relaxation: A neutron spin echo study on polyisobutylene melts'" [J. Chem. Phys., v.113, 11396 (2000)] AU Dieter Richter, Michael Monkenbusch, Wim Pykhout-Hintzen, Arantxa Arbe, and Juan Colmenero PP 11398-11399