The Journal of Chemical Physics, 2002, V 117, N 21, December 1.


Vibrational spectroscopy on single C60 molecules: The role of molecular orientation J. I. Pascual, J. Go'mez-Herrero, D. Sa'nchez-Portal, and H.-P. Rust pp. 9531-9534 Efficient characterization of stationary points on potential energy surfaces Peter Deglmann and Filipp Furche pp. 9535-9538 A seven-dimensional quantum study of the H + CH4 reaction Minghui Yang, Dong H. Zhang, and Soo-Y. Lee pp. 9539-9542 An ab initio investigation on aromaticities in semiconductor systems Si-Dian Li, Hong-Lang Yu, Hai-Shun Wu, and Zhi-Hao Jin pp. 9543-9547 Amorphous structures of Cu, Ag, and Au nanoclusters from first principles calculations J. Oviedo and R. E. Palmer pp. 9548-9551

Theoretical Methods and Algorithms
Derivation and reflection properties of a transmission-free absorbing potential David E. Manolopoulos pp. 9552-9559 Systematic construction of approximate one-matrix functionals for the electron- electron repulsion energy Jerzy Cioslowski, Katarzyna Pernal, and Paul Ziesche pp. 9560-9566 Evaluating shear viscosity: Power dissipated versus entropy produced Brad Lee Holian pp. 9567-9568 Wave packet dynamics on adaptive moving grids Robert E. Wyatt pp. 9569-9573 Determination of bound-free dissociative couplings via classical Fourier coefficients Emmanuel Tannenbaum and Eric J. Heller pp. 9574-9579 Brillouin-Wigner coupled cluster theory. Fock-space approach Nicholas D. K. Petraco, Lubos Horny', Henry F. Schaefer III, and Ivan Hubac pp. 9580-9587 Control of molecular processes by a sequence of linearly chirped pulses Kuninobu Nagaya, Yoshiaki Teranishi, and Hiroki Nakamura pp. 9588-9604 Semiclassical initial value representation for the Boltzmann operator in thermal rate constants Yi Zhao and William H. Miller pp. 9605-9610 Complexity of classical dynamics of molecular systems. I. Methodology Dmitry Nerukh, George Karvounis, and Robert C. Glen pp. 9611-9617 Complexity of classical dynamics of molecular systems. II. Finite statistical complexity of a water-Na+ system Dmitry Nerukh, George Karvounis, and Robert C. Glen pp. 9618-9622 Relativistic correlating basis functions for the Ga-Kr, In-Xe, and Tl-Rn atoms You Osanai, Takeshi Noro, and Eisaku Miyoshi pp. 9623-9629 Density-functional theory of linear and nonlinear time-dependent molecular properties Pawel Salek, Olav Vahtras, Trygve Helgaker, and Hans A*gren pp. 9630-9645 Multiple-quantum nuclear magnetic resonance spin dynamics in disordered rigid chains and rings Serge I. Doronin, Edward B. Fel'dman, and Serge Lacelle pp. 9646-9650
Gas Phase Dynamics and Structure: Spectroscopy, Molecular Interactions, Scattering, and Photochemistry
Rotational spectrum of jet-cooled HfO2 and HfO Alberto Lesarri, R. D. Suenram, and Dale Brugh pp. 9651-9662 Photoionization of the primary photoproducts of A(2 [[product]] )-excited ClO R. Flesch, J. Plenge, S. Ku"hl, M. Klusmann, and E. Ru"hl pp. 9663-9670 Intermolecular-interaction effects on quantum-phase dynamics of dimer systems interacting with a two-mode squeezed vacuum field Masayoshi Nakano and Kizashi Yamaguchi pp. 9671-9687 Time-dependent density functional calculations of fully [pi] -conjugated zinc oligoporphyrins Yoichi Yamaguchi pp. 9688-9694 Ground state and excitation dynamics in Ag doped helium clusters Massimo Mella, Maria Carola Colombo, and Gabriele Morosi pp. 9695-9702 Potential curves and spectroscopic properties for the ground state of ClO and for the ground and various excited states of ClO- Seung-Joon Kim, Young-Joo Kim, Chang-Ho Shin, Byung-Jin Mhin, and T. Daniel Crawford pp. 9703-9709 Resonances in SN2 reactions: Two-mode quantum calculations for Cl- + CH3Br on a coupled-cluster potential energy surface Stefan Schmatz, Peter Botschwina, Jan Hauschildt, and Reinhard Schinke pp. 9710-9718 Reaction probabilities and reaction cross sections for three-dimensional He + H [2+] (v) collisions: A time-dependent quantum mechanical study Biswajit Maiti, C. Kalyanaraman, Aditya Narayan Panda, and N. Sathyamurthy pp. 9719-9726 Ring structure of the NO dimer radical cation: A possible new assignment of the mysterious IR absorption at 1424 cm-1 Yaoming Xie, Wenning Wang, Kangnian Fan, and Henry F. Schaefer III pp. 9727-9732 On the ground states of CaC and ZnC: A multireference Brillouin-Wigner coupled cluster study Ioannis S. K. Kerkines, Jiri' Pittner, Petr Ca'rsky, Aristides Mavridis, and Ivan Hubac pp. 9733-9739 Negative ion photoelectron spectroscopy of (benzene) [n-] (n = 53-124) and (toluene) [n-] (n = 33-139): Solvation energetics of an excess electron in size-selected aromatic hydrocarbon nanoclusters Masaaki Mitsui, Atsushi Nakajima, and Koji Kaya pp. 9740-9749 Pure rotational spectra of the Ar-HN [2+] and the Kr-HN [2+] ionic complexes Kouji Seki, Yoshihiro Sumiyoshi, and Yasuki Endo pp. 9750-9757 Evolution of the electronic properties of small Ni [n-] (n = 1-100) clusters by photoelectron spectroscopy Shu-Rong Liu, Hua-Jin Zhai, and Lai-Sheng Wang pp. 9758-9765 Rotational spectrum of the weakly bonded C6H6-H2S dimer and comparisons to C6H6-H2O dimer E. Arunan, T. Emilsson, H. S. Gutowsky, Gerald T. Fraser, G. de Oliveira, and C. E. Dykstra pp. 9766-9776 Analysis of the 0 [g-] (3P1)-B [[prime]] 3 [Pi] (0 [u-] ) system of I2 by perturbation-facilitated optical- optical double resonance Satoshi Motohiro, Shinsuke Nakajima, Kenji Aoyama, Eriko Kagi, Hisashi Fujiwara, Masaru Fukushima, and Takashi Ishiwata pp. 9777-9784 Three-center versus four-center elimination of haloethene: Internal energies of HCl and HF on photolysis of CF2CHCl at 193 nm determined with time-resolved Fourier-transform spectroscopy Chia-Yan Wu, Chao-Yu Chung, Yu-Chang Lee, and Yuan-Pern Lee pp. 9785-9792 Nonlinear intensity dependence in the infrared multiphoton excitation and dissociation of methanol pre-excited to different energies Oleg V. Boyarkin, Thomas R. Rizzo, David Rueda, Martin Quack, and Georg Seyfang pp. 9793-9805 A time-dependent quantum dynamics study of the H2 + CH3 [-->] H + CH4 reaction Dunyou Wang pp. 9806-9810 Investigations into the fragmentation and ionization of highly excited La@C82 A. Lassesson, K. Mehlig, A. Gromov, A. Taninaka, H. Shinohara, and E. E. B. Campbell pp. 9811-9817
Condensed Phase Dynamics, Structure, and Thermodynamics: Spectroscopy, Reactions, and Relaxation
ND [4+] and NH3D+ dynamics in ammonium persulphate. II. Transition from low-to-high-temperature regime T. Schmidt, H. Schmitt, U. Haeberlen, Z. Olejniczak, and Z. T. Lalowicz pp. 9818-9827 The binary system triethylamine-water near its critical consolute point: An ultrasonic spectrometry, dynamic light scattering, and shear viscosity study Ralph Behrends, Thomas Telgmann, and Udo Kaatze pp. 9828-9837 Car-Parrinello molecular dynamics simulation of the hydrated calcium ion I. Bako', J. Hutter, and G. Pa'linka's pp. 9838-9843 Model for viscoelasticity in a binary mixture Upendra Harbola and Shankar P. Das pp. 9844-9849 Theoretical study of the OH/OD stretching regions of the vibrational spectra of ice Ih Marek J. Wo'jcik, Krzysztof Szczeponek, and Susumu Ikeda pp. 9850-9857 Adaptive quantum control of DCM fluorescence in the liquid phase Sung-Hae Lee, Kyung-Hoon Jung, Jae Hee Sung, Kyung-Han Hong, and Chang Hee Nam pp. 9858-9861 Protein-trehalose-water structures in trehalose coated carboxy-myoglobin Grazia Cottone, Giovanni Ciccotti, and Lorenzo Cordone pp. 9862-9866 Density dependence of the optical Kerr effect of linear molecules Kenji Kiyohara, Yoshifumi Kimura, Yoshihiro Takebayashi, Noboru Hirota, and Koji Ohta pp. 9867-9875 Turbidity of the liquid-liquid mixture perfluoroheptane and 2,2,4- trimethylpentane near the critical point Clinton I. Braganza and D. T. Jacobs pp. 9876-9879
Surfaces, Interfaces, and Materials
Inhomogeneous structure of penetrable spheres with bounded interactions Soon-Chul Kim and Soong-Hyuck Suh pp. 9880-9886 Metal nanoparticles as models of single crystal surfaces and supported catalysts: Density functional study of size effects for CO/Pd(111) Ilya V. Yudanov, Riadh Sahnoun, Konstantin M. Neyman, and Notker Ro"sch pp. 9887-9896
Polymers, Biopolymers, and Complex Systems
The gradual transition from mass-controlled to diffusion-controlled kinetics during melt polymerization J. Wang and G. P. Johari pp. 9897-9902 Real-space mean-field approach to polymeric ternary systems Shigeyuki Komura, Hiroya Kodama, and Keizo Tamura pp. 9903-9919 Phase behavior of ternary blends of diblock copolymer with homopolymer blends June Huh and Won Ho Jo pp. 9920-9926 Changes in flexibility upon binding: Application of the self-consistent pair contact probability method to protein-protein interactions Lawrence S. Canino, Tongye Shen, and J. Andrew McCammon pp. 9927-9933 Finite size effects in pressure measurements for Monte Carlo simulations of lattice polymer models M. R. Stukan, V. A. Ivanov, M. Mu"ller, W. Paul, and K. Binder pp. 9934-9941 Monte Carlo calculation of second and third virial coefficients of linear and star polymers on lattice Kazuhito Shida, Kaoru Ohno, Yoshiyuki Kawazoe, and Yo Nakamura pp. 9942-9946 Phase behavior of mixtures of colloidal platelets and nonadsorbing polymers Shu-Dong Zhang, Paul A. Reynolds, and Jeroen S. van Duijneveldt pp. 9947-9958

Relaxation of a tethered polymer using dynamic mean field calculation Kenji Furuichi, Chisato Nonomura, Toshihiro Kawakatsu, and Masao Doi pp. 9959-9960
Erratum: "Absorption and emission in pinwheel aggregates of oligo-phenylene vinylene molecules" [J. Chem. Phys. 114, 5376 (2001)] Frank C. Spano p. 9961