The Journal of Chemical Physics, 2000, V 112, N 15, April 15.


A quantitative study of non-Condon effects in the S2O [C-tilde ][-->][X-tilde] emission spectrum F. Iachello, F. Pérez-Bernal, T. Müller, and P. H. Vaccaro pp. 6507-6510 Measurement of radiation damping rate constants in nuclear magnetic resonance by inversion recovery and automated compensation of selective pulses Jin-Hong Chen, Brian Cutting, and Geoffrey Bodenhausen pp. 6511-6514 The singlet-triplet separation in dichlorocarbene: A surprising difference between theory and experiment Christopher J. Barden and Henry F. Schaefer III pp. 6515-6516

Efficient real-space approach to time-dependent density functional theory for the dielectric response of nonmetallic crystals F. Kootstra, P. L. de Boeij, and J. G. Snijders pp. 6517-6531 A complete basis set model chemistry. VII. Use of the minimum population localization method J. A. Montgomery, Jr., M. J. Frisch, J. W. Ochterski, and G. A. Petersson pp. 6532-6542 Mixed quantum-classical surface hopping dynamics Steve Nielsen, Raymond Kapral, and Giovanni Ciccotti pp. 6543-6553 Maximum-entropy calculation of energy distributions Douglas Poland pp. 6554-6562

A dipole-bound dianion Piotr Skurski and Jack Simons pp. 6563-6570 Density functional study of carbonic acid clusters P. Ballone, B. Montanari, and R. O. Jones pp. 6571-6575 Infrared spectra of the CS [2-], CS[2+], and C2S [4 + ] molecular ions in solid neon and argon Mingfei Zhou and Lester Andrews pp. 6576-6582 Photodissociation spectroscopy of Ca+(C2H4) J. H. Holmes, P. D. Kleiber, D. A. Olsgaard, and K.-H. Yang pp. 6583-6589 OH vibrational activation and decay dynamics of CH4-OH entrance channel complexes Martyn D. Wheeler, Maria Tsiouris, Marsha I. Lester, and György Lendvay pp. 6590-6602 The third-order polarizability [gamma] of C60: The role of low-lying two-electron excited singlet states Ag and Hg Yasushi Nomura, Takashi Miyamoto, Toshiki Hara, Susumu Narita, and Tai-ichi Shibuya pp. 6603-6607 Theoretical investigation of the eight low-lying electronic states of the cis- and trans-nitric oxide dimers and its isomerization using multiconfigurational second-order perturbation theory (CASPT2) R. Sayós, R. Valero, J. M. Anglada, and Miguel González pp. 6608-6624 Proton-transport catalysis and proton-abstraction reactions: An ab initio dynamical study of X + HOC+ and XH+ + CO (X=Ne, Ar, and Kr) Michael A. Collins, Simon Petrie, Andrew J. Chalk, and Leo Radom pp. 6625-6634 Ab initio calculation of energies and lifetimes of metastable dianions: The C[22 - ] resonance T. Sommerfeld, F. Tarantelli, H.-D. Meyer, and L. S. Cederbaum pp. 6635-6642 Solvent-induced stabilization of the naphthalene anion by water molecules: A negative cluster ion photoelectron spectroscopic study Svetlana A. Lyapustina, Shoujun Xu, J. Michael Nilles, and Kit H.Bowen, Jr. pp. 6643-6648 Time-resolved k(E*) measurements for dissociation of allyl iodide vibrationally excited via C-H overtones (v = 6) Alexey V. Baklanov, Mattias Aldener, Bosse Lindgren, and Ulf Sassenberg pp. 6649-6655 Photodissociation dynamics of propyne at 157 nm S. Harich, J. J. Lin, Y. T. Lee, and X. Yang pp. 6656-6665 The resonant Auger electron spectrum of C 1s-1[pi]* excited ethene: A combined theoretical and experimental investigation Reinhold F. Fink, Stacey L. Sorensen, Arnaldo Naves de Brito, Andrus Ausmees, and Svante Svensson pp. 6666-6677 The electronic origin and vibrational levels of the first excited singlet state of isocyanic acid (HNCO) H. Laine Berghout, F. Fleming Crim, Mikhail Zyrianov, and Hanna Reisler pp. 6678-6688 Rotational and translational energy distributions of CN(v = 0,J) from the hot atom reactions: H + XCN[-->]HX + CN(v = 0,J), where X = Br, Cl, and CN G. He, I. Tokue, and R. Glen Macdonald pp. 6689-6699 Fluorescence and electronic absorption spectra of phthalan: Two-dimensional vibrational potential energy surface for the ring-puckering and flapping in the S1([pi],[pi]*) state Eugene Bondoc, Sachie Sakurai, Kevin Morris, Whe-Yi Chiang, and Jaan Laane pp. 6700-6706

Low-energy electron-energy-loss spectroscopy of condensed acetone: Electronic transitions and resonance-enhanced vibrational excitations M. Lepage, M. Michaud, and L. Sanche pp. 6707-6715 A phenomenological description of the anomalous behavior of the electrical double layer at low temperatures Douglas Henderson pp. 6716-6718 Effects of bath relaxation on dissipative two-state dynamics Jianshu Cao pp. 6719-6724 Impulsive stimulated thermal scattering study of structural relaxation in supercooled glycerol Dora M. Paolucci and Keith A. Nelson pp. 6725-6732 Sequential addition of particles: Integral equations Q. Wang, P. Danwanichakul, and E. D. Glandt pp. 6733-6738 High pressure Raman scattering studies on adamantane Rekha Rao, T. Sakuntala, S. K. Deb, A. P. Roy, V. Vijaykumar, B. K. Godwal, and S. K. Sikka pp. 6739-6744 Calculations on the stability of low temperature solid nitrogen phases Robert Fabianski, Bogdan Kuchta, Lucyna Firlej, and Richard D. Etters pp. 6745-6748

Microscopic calculation of surface linear optical response in crystals of para-nitroaniline M. Malagoli and R. W. Munn pp. 6749-6756 Microscopic calculation of surface-induced second-harmonic generation in crystals of para-nitroaniline M. Malagoli and R. W. Munn pp. 6757-6762 Microscopic calculations of linear and quadratic optical response in model Langmuir-Blodgett multilayers M. in het Panhuis and R. W. Munn pp. 6763-6773 Asymmetry and rectification in the tunnel current of a nanometer-sized metal-conjugated polymer-metal junction S.-T. Yau, C. Zhang, and P. C. Innis pp. 6774-6778 Modeling proton mobility in acidic zeolite clusters. I. Convergence of transition state parameters from quantum chemistry Justin T. Fermann, Cristian Blanco, and Scott Auerbach pp. 6779-6786 Modeling proton mobility in acidic zeolite clusters: II. Room temperature tunneling effects from semiclassical rate theory Justin T. Fermann and Scott Auerbach pp. 6787-6794 Pattern formation in restricted geometries: The NO + CO reaction on Pt(100) Nils Hartmann, Yannis Kevrekidis, and Ronald Imbihl pp. 6795-6803 Sum frequency generation orientation analysis of molecular ammonia on the surface of concentrated solutions Danielle Simonelli and Mary Jane Shultz pp. 6804-6816 Adsorption of water on the NaCl(001) surface. II. An infrared study at ambient temperatures Michelle C. Foster and George E. Ewing pp. 6817-6826 Adsorption of water on the NaCl(001) surface. III. Monte Carlo simulations at ambient temperatures Ola Engkvist and Anthony J. Stone pp. 6827-6833 Molecular wire conductance: Electrostatic potential spatial profile Vladimiro Mujica, Adrian E. Roitberg, and Mark Ratner pp. 6834-6839 Tuning surface reactivity by in situ surface nanostructuring G. Costantini, F. Buatier de Mongeot, S. Rusponi, C. Boragno, U. Valbusa, L. Vattuone, U. Burghaus, L. Savio, and M. Rocca pp. 6840-6843

Self-diffusion and interaction of the polystyrene-polyisoprene blend in chloroform probed by quasielastic light scattering Z. Sun and C. H. Wang pp. 6844-6850 Molecular dynamics of folding of secondary structures in Go-type models of proteins Trinh Xuan Hoang and Marek Cieplak pp. 6851-6862 Effective interaction between monolayers of block copolymer compatiblizer in a polymer blend R. B. Thompson and M. W. Matsen pp. 6863-6872 Measurements of homogeneous nucleation in normal-alkanes H. Kraack, E. B. Sirota, and M. Deutsch pp. 6873-6885 Two-step phase separation of a polymer mixture. I. New scaling analysis for the main scattering peak Takeji Hashimoto, Masaki Hayashi, and Hiroshi Jinnai pp. 6886-6896 Two-step phase separation of a polymer mixture. II. Time evolution of structure factor Masaki Hayashi, Hiroshi Jinnai, and Takeji Hashimoto pp. 6897-6909 A Monte Carlo study of the structural properties of end-linked polymer networks Nisha Gilra, Claude Cohen, and A. Z. Panagiotopoulos pp. 6910-6916 Simulated phase behavior of reversibly assembled polymers B. Fodi and R. Hentschke pp. 6917-6924 Equilibrium and nonequilibrium effects of a single polymer chain during cyclic deformation: A Monte Carlo study Stefan Kreitmeier pp. 6925-6932 Lifetime of spatially heterogeneous dynamic domains in polystyrene melts Chia-Ying Wang and M. D. Ediger pp. 6933-6937

Comments Comment on "Frequency-dependent polarizabilities, hyperpolarizabilities, and excitation energies from time-dependent density-functional theory based on the quasienergy derivative method" [J. Chem. Phys. 111, 2878 (1999)] Arup Banerjee and Manoj K. Harbola p. 6938 Response to "Comment on `Frequency-dependent polarizabilities, hyperpolarizabilities, and excitation energies from time-dependent density-functional theory based on the quasienergy derivative method' " [J. Chem. Phys. 112, 6938 (2000)] Fumihiko Aiga, Tsukasa Tada, and Reiko Yoshimura p. 6939 Errata Erratum: "A new (and better) lower bound for the excess internal energy of the one-component plasma" [J. Chem. Phys. 111, 9695 (1999)] J. M. Caillol p. 6940