The Journal of Chemical Physics, 2002, V 117, N 22, December 8.


The naphthalene-benzene anion: Anion complex of aromatic hydrocarbons with the smallest electron affinity Jae Kyu Song, Nam Ki Lee, Sang Yun Han, and Seong Keun Kim pp. 9973-9976

Theoretical Methods and Algorithms
An extended Heisenberg model for conjugated hydrocarbons Jian Wu, T. G. Schmalz, and D. J. Klein pp. 9977-9982 Orbital nonrelaxed coupled cluster singles and doubles with perturbative triples corrections calculations of first-order one-electron properties Kasper Hald, Asger Halkier, Poul J?rgensen, and Sonia Coriani pp. 9983-9990
Gas Phase Dynamics and Structure: Spectroscopy, Molecular Interactions, Scattering, and Photochemistry
The Jahn-Teller effect in the lower electronic states of benzene cation. I. Calculation of linear parameters for the e2g modes Philip M. Johnson pp. 9991-10000 The Jahn-Teller effect in the lower electronic states of benzene cation. II. Vibrational analysis and coupling constants of the [B-tilde ] 2E2g state Philip M. Johnson pp. 10001-10007 An L-shaped equilibrium geometry for germanium dicarbide (GeC2)? Interesting effects of zero-point vibration, scalar relativity, and core-valence correlation Levent Sari, Kirk A. Peterson, Yukio Yamaguchi, and Henry F. Schaefer III pp. 10008-10018 Vibrational predissociation of NeBr2 (X, v = 1) using an ab initio potential energy surface Rita Prosmiti, Carlos Cunha, Alexei A. Buchachenko, Gerardo Delgado-Barrio, and Pablo Villarreal pp. 10019-10025 Relativistic effects on interaction-induced electric properties of weakly interacting systems: The HF [...] AuH dimer Aggelos Avramopoulos, Manthos G. Papadopoulos, and Andrzej J. Sadlej pp. 10026-10038 Thermochemistry of small cationic iron-sulfur clusters Konrad Koszinowski, Detlef Schro"der, Helmut Schwarz, Rohana Liyanage, and P. B. Armentrout pp. 10039-10056 Vibrational structures of predissociating methylamines (CH3NH2 and CH3ND2) in A~ states: Free internal rotation of CH3 with respect to NH2 Sun Jong Baek, Kyo-Won Choi, Young S. Choi, and Sang Kyu Kim pp. 10057-10060 A revised experimental absolute magnetic shielding scale for oxygen Roderick E. Wasylishen and David L. Bryce pp. 10061-10066 Accuracy of the centrifugal sudden approximation in the H + H2O reaction and accurate integral cross sections for the H + H2O [-->] H2 + OH ion reaction Dong H. Zhang, Minghui Yang, and Soo-Y. Lee pp. 10067-10072 Study of the stretching vibrational band intensities of XH4 molecules employing four-dimensional ab initio (X [[Double Bond]] C and Sn) and effective (X [[Double Bond]] C and Si) dipole moment surfaces Sheng-Gui He, An-Wen Liu, Hai Lin, Shui-Ming Hu, Jing-Jing Zheng, Lu-Yuan Hao, and Qing-Shi Zhu pp. 10073-10080 Practical implementation of the instanton theory. II. Decay of metastable state through tunneling Gennady V. Mil'nikov and Hiroki Nakamura pp. 10081-10087 Catching the collision complex through a femtosecond coherently controlled pump/probe process G. Gre'goire, H. Kang, I. Dimicoli, C. Dedonder-Lardeux, S. Martrenchard, and C. Jouvet pp. 10088-10096 Dynamics of OH formation in the dissociation of acrylic acid in its (n, [pi] *) and ( [pi] , [pi] *) transitions excited at 248 and 193 nm Hari P. Upadhyaya, Awadhesh Kumar, Prakash D. Naik, Avinash V. Sapre, and Jai P. Mittal pp. 10097-10103 A new model of N2O quantum yield in the UV photolysis of O3/O2/N2 mixtures: Contributions of electronically excited O3 and O3ĚN2 Sheo S. Prasad pp. 10104-10108 Experimental and theoretical study of intramultiplet transitions in collisions of C(3P) and Si(3P) with He S. D. Le Picard, P. Honvault, B. Bussery-Honvault, A. Canosa, S. Laube', J.-M. Launay, Bertrand Rowe, D. Chastaing, and I. R. Sims pp. 10109-10120
Condensed Phase Dynamics, Structure, and Thermodynamics: Spectroscopy, Reactions, and Relaxation
Diffuse interface analysis of crystal nucleation in hard-sphere liquid La'szlo' Gra'na'sy and Tama's Pusztai pp. 10121-10124 Effects of anharmonicity and electronic coupling on photoinduced electron transfer in mixed valence compounds Daren M. Lockwood, Mark A. Ratner, and Ronnie Kosloff pp. 10125-10132 Rotation of O2 molecules in solid D2 and HD: An electron spin resonance study Takayuki Kumada pp. 10133-10138 A time dependent density functional treatment of superfluid dynamics: Equilibration of the electron bubble in superfluid 4He J. Eloranta and V. A. Apkarian pp. 10139-10150 Specific heat anomaly at the glass transition Takashi Odagaki, Takashi Yoshidome, Toshiaki Tao, and Akira Yoshimori pp. 10151-10155 Structures of hard-sphere fluids from a modified fundamental-measure theory Yang-Xin Yu and Jianzhong Wu pp. 10156-10164 Monte Carlo simulation for the hard-core two-Yukawa fluids and test of the two-Yukawa equation of state Yang-Zheng Lin, Yi-Gui Li, Jiu-Fang Lu, and Wei Wu pp. 10165-10172 Molecular conformation and methyl proton delocalization in triiodomesitylene: A combined density functional theory and single-crystal neutron diffraction study A. Boudjada, J. J. Meinnel, A. Boucekkine, O. J. Hernandez, and M. T. Ferna'ndez-Diaz pp. 10173-10183 Direct determination of kinetic fragility indices of glassforming liquids by differential scanning calorimetry: Kinetic versus thermodynamic fragilities Li-Min Wang, V. Velikov, and C. A. Angell pp. 10184-10192 First principles electrochemistry: Electrons and protons reacting as independent ions Jorge Llano and Leif A. Eriksson pp. 10193-10206
Surfaces, Interfaces, and Materials
Orientational structures of a phase-separating system under oscillatory particles Yue-jin Zhu and Yu-qiang Ma pp. 10207-10214 Adsorption configurations and thermal chemistry of acetylene on the Ge(100) surface Ansoon Kim, Jae Yeol Maeng, Jun Young Lee, and Sehun Kim pp. 10215-10222 The diffusion-spin relaxation time distribution function as an experimental probe to characterize fluid mixtures in porous media M. D. Hu"rlimann, L. Venkataramanan, and C. Flaum pp. 10223-10232 Complex hopping dynamics in the deuteron conductors K3D(SO4)2 and Rb3D(SO4)2 F. Qi, M. Winterich, A. Titze, and R. Bo"hmer pp. 10233-10238 Picosecond structural dynamics in photoexcited Si probed by time-resolved x-ray diffraction Hiroaki Kishimura, Akio Yazaki, Hidetaka Kawano, Yoichiro Hironaka, Kazutaka G. Nakamura, and Ken-ichi Kondo pp. 10239-10243 Modeling the NO + H2 reaction on a Pt field emitter tip: Mean-field analysis and Monte Carlo simulations Y. De Decker, F. Baras, N. Kruse, and G. Nicolis pp. 10244-10257 Ice 1h/water interface of the SPC/E model: Molecular dynamics simulations of the equilibrium basal and prism interfaces Taras Bryk and A. D. J. Haymet pp. 10258-10268 Nucleation temperature of elements Q. Jiang, X. H. Zhou, and M. Zhao pp. 10269-10273 Coupling of framework modes and adsorbate vibrations for CO2 molecularly adsorbed on alkali ZSM-5 zeolites: Mid- and far-infrared spectroscopy and ab initio modeling E. Garrone, B. Bonelli, C. Lamberti, B. Civalleri, M. Rocchia, P. Roy, and C. Otero Area'n pp. 10274-10282 Effects of chemical and physical modifications on the electronic transport properties of molecular junctions Yi Luo, Chuan-Kui Wang, and Ying Fu pp. 10283-10290 Flow-small angle neutron scattering measurements of colloidal dispersion microstructure evolution through the shear thickening transition Brent J. Maranzano and Norman J. Wagner pp. 10291-10302 Molecular dynamics simulation of heterogeneous nucleation at a structureless solid surface S. Toxvaerd pp. 10303-10310 Confined liquid: Simultaneous observation of a molecularly layered structure and hydrodynamic slip Gexiao Sun, Elmar Bonaccurso, Volker Franz, and Hans-Ju"rgen Butt pp. 10311-10314
Polymers, Biopolymers, and Complex Systems
Theory of T junctions and symmetric tilt grain boundaries in pure and mixed polymer systems Daniel Duque, K. Katsov, and M. Schick pp. 10315-10320 Influence of the hydrophobic face width on the degree of association of coiled- coil proteins Susana Magan~a, Ana M. Rubio, and Antonio Rey pp. 10321-10328 Computer simulation of copolymer phase behavior Andrew J. Schultz, Carol K. Hall, and Jan Genzer pp. 10329-10338 Force dependent transition rates in chemical kinetics models for motor proteins Gianluca Lattanzi and Amos Maritan pp. 10339-10349 A molecular-dynamics simulation study of dielectric relaxation in a 1,4- polybutadiene melt Grant D. Smith, Oleg Borodin, and Wolfgang Paul pp. 10350-10359 Lattice polymers with hydrogen bondlike interactions C. Buzano and M. Pretti pp. 10360-10369 A Monte Carlo study of the influence of molecular flexibility on the phase diagram of a fused hard sphere model Carl McBride and Carlos Vega pp. 10370-10379 Dielectric functions of the double layer polarization theory of a charged colloidal suspension C.-Y. D. Lu pp. 10380-10384 Density functional theory for inhomogeneous polymer systems. I. Numerical methods Amalie L. Frischknecht, Jeffrey D. Weinhold, Andrew G. Salinger, John G. Curro, Laura J. Douglas Frink, and John D. McCoy pp. 10385-10397 Density functional theory for inhomogeneous polymer systems. II. Application to block copolymer thin films Amalie L. Frischknecht, John G. Curro, and Laura J. Douglas Frink pp. 10398-10411 Phase behavior of symmetric rod-plate mixtures revisited: Biaxiality versus demixing Szabolcs Varga, Amparo Galindo, and George Jackson pp. 10412-10424

Erratum: "Stereodynamics and rovibrational effect for H + CH4(v,j,K,n) [-->] H2 + CH3 reaction" [J. Chem. Phys. 116, 6497 (2002)] Ming L. Wang and J. Z. H. Zhang p. 10425 Erratum: "Generalized semirigid vibrating rotor target model for atom-poly reaction: Inclusion of umbrella mode for H + CH4 reaction" [J. Chem. Phys. 117, 3081 (2002)] Ming L. Wang and J. Z. H. Zhang p. 10426 Erratum: "Fewest-switches with time uncertainty: A modified trajectory surface- hopping algorithm with better accuracy for classically forbidden electronic transitions" [J. Chem. Phys. 116, 5424 (2002)] Ahren W. Jasper, Samuel N. Stechmann, and Donald G. Truhlar p. 10427 Erratum: "Fourth-order quantum master equation and its Markovian bath limit" [J. Chem. Phys. 116, 2705 (2002)] Seogjoo Jang, Jianshu Cao, and Robert J. Silbey p. 10428