The Journal of Physical Chemistry A, 2000, V 104, N 46, 23 November.

LETTERS

 10595-10599 
A Direct Observation of Non-RRKM Behavior in Femtosecond
Photophysically Activated Reactions I-Ren Lee, Wei-Kan Chen,
Yu-Chieh Chung, and Po-Yuan Cheng 

 10600-10602 
High-Pressure Electrochemical Promotion of Ammonia Synthesis
over an Industrial Iron Catalyst C. G. Yiokari, G. E.
Pitselis, D. G. Polydoros, A. D. Katsaounis, and C. G.Vayenas 


FEATURE ARTICLE

 10603-10613 
Slow Dynamics of Constrained Water in Complex Geometries
Kankan Bhattacharyya , Biman Bagchi 

ARTICLES


DYNAMICS AND RELAXATION

10614-10622
Separation between Fast and Slow Polarizations in Continuum
Solvation Models Maurizio Cossi and Vincenzo Barone

10623-10630 
Distortion of Host Lattice in Clathrate Hydrate as a Function
of Guest Molecule and Temperature Tomoko Ikeda and Shinji Mae, 
Osamu Yamamuro and Takasuke Matsuo , Susumu Ikeda , Richard
M. Ibberson 

 10631-10636 
Electron Photoejection from Corannulene Dianion and
Li+-Mediated Recombination of the Photogenerated Species Roy
Shenhar, Itamar Willner, Dorin V. Preda, Lawrence T. Scott,
and Mordecai Rabinovitz 

 10637-10644 
Solvent Effects on Vibrational Coherence and Ultrafast
Reaction Dynamics in the Multicolor Pump-Probe Spectroscopy
of Intervalence Electron Transfer Patanjali Kambhampati, Dong
Hee Son, Tak W. Kee, and Paul F. Barbara 

 10645-10647
Vacuum-UV Three-Photon Chemical Reaction via Vibrationally
Hot Molecules: Decomposition of Triphenylmethane Tomoyuki
Yatsuhashi and Nobuaki Nakashima 

SPECTROSCOPY, GASEOUS CLUSTERS, AND MOLECULAR BEAMS

 10648-10655 
Franck-Condon Simulation of the S1 [Image] S0 Spectrum of
Phenol S. Schumm, M. Gerhards, and K. Kleinermanns

10656-10661
Spectroelectrochemical Raman Study of a Novel
Well-Barrier-Well Vinylene-Bridged-Octithiophene Oligomer: An
Analysis of the Conjugation Length and of the Electronic
Defects Created upon Doping J. Casado, J. J. Maraver Puig, V.
Hernández, G. Zotti, and J. T. López Navarrete

10662-10668 
Gas-Phase Experimental and Theoretical Studies of Adenine,
Imidazole, Pyrrole, and Water Non-Covalent Complexes S.
Carles, F. Lecomte, J. P. Schermann, and C. Desfrançois

10669-10674 
Emission Spectroscopy of Dissociative Allyl Iodide and Allyl
Alcohol Excited at 199.7 nm B. F. Parsons, D. E. Szpunar, and
L. J. Butler 

 10675-10682 
A Matrix Isolation Study of the Photochemically Induced
Reactions of Ozone with Iodine Cyanide and Bromine Cyanide
Robin J. H. Clark, Loraine J. Foley, and Stephen D. Price

10683-10687 
Vibrational Circular Dichroism: Predominant Conformations and
Intermolecular Interactions in (R)-(-)-2-Butanol Feng Wang
and Prasad L. Polavarapu 

 10688-10694 
Effects of Lowering Symmetry on the ESR Spectra of Radical
Anions of Fullerene Derivatives and the Reduction Potentials
Shunichi Fukuzumi, Hisahiro Mori, Tomoyoshi Suenobu, Hiroshi
Imahori, Xiang Gao, and Karl M. Kadish 

 10695-10700 
Photoelectron Spectroscopy of SO3- at 355 and 266 nm S.
Dobrin, B. H. Boo, L. S. Alconcel, and R. E. Continetti

10701-10707 
Energy- and Electron-Transfer Quenching of Porphyrin Triplets
by C60 Débora M. Martino and Hans van Willigen

10708-10712 
Influence of Fe and Co/Ni on Carbon Arc Plasma and Formation
of Fullerenes and Nanotubes Andrzej Huczko, Hubert Lange, and
Toshiaki Sogabe 

KINETICS; ATMOSPHERIC AND ENVIRONMENTAL PHYSICAL CHEMISTRY

 10713-10720 
O-O Bond Dissociation Enthalpy in Di(trifluoromethyl)
Peroxide (CF3OOCF3) as Determined by Very Low Pressure
Pyrolysis. Density Functional Theory Computations on O-O and
O-H Bonds in (Fluorinated) Derivatives Walter Reints, Derek
A. Pratt, Hans-Gert Korth, and Peter Mulder 

 10721-10730 
DFT Theoretical Study on the Reaction Mechanism of the
Nitrate Radical with Alkenes: 2-Butene, Isobutene,
2-Methyl-2-butene, and 2,3-Dimethyl-2-butene M. Pilar
Pérez-Casany, Ignacio Nebot-Gil, and José Sánchez-Marín

10731-10739 
Investigation of Dynamic Behavior of the Bray-Liebhafsky
Reaction in the CSTR. Determination of Bifurcation Points V.
Vukojevi[Image], S. Ani[Image], and Lj. Kolar-Ani[Image]

10740-10746 
Optimal Control of Methane Conversion to Ethylene A. Faliks,
R. A. Yetter, C. A. Floudas, R. Hall, and H. Rabitz

10747-10765 
Chemically and Thermally Activated Decomposition of Secondary
Butyl Radical Vadim D. Knyazev and Wing Tsang 

 10766-10776 
A Selected Ion Flow Tube Study of the Reactions of Several
Cations with the Group 6B Hexafluorides SF6, SeF6, and TeF6
G. K. Jarvis, R. A. Kennedy, C. A. Mayhew, and R. P. Tuckett

10777-10782 
Kinetic Analysis of Solid-State Reactions: The Universality
of Master Plots for Analyzing Isothermal and Nonisothermal
Experiments Francisco J. Gotor, José M. Criado, Jiri Malek,
and Nobuyoshi Koga 

 10783-10788 
The Light-Perturbed Ru-Catalyzed Belousov-Zhabotinsky
Reaction: Evidence for Photochemically Produced Bromous Acid
and Bromide Ions by Phase Response Analysis Ludovit Treindl,
David Knudsen, Tatsuhito Nakamura, Takeko Matsumura-Inoue,
Kĺre B. J[Image]rgensen, and Peter Ruoff 

 10789-10793 
Adsorption of Atmospheric Gases at the Air-Water Interface.
3: Methylamines Baagi T. Mmereki and Janice M. Hicks , D. J.
Donaldson 

 10794-10796 
Rates and Mechanism of Carbonyl Sulfide Oxidation by
Peroxides in Concentrated Sulfuric Acid N. F. Dalleska, A. J.
Colussi, A. M. Hyldahl, and M. R. Hoffmann 

 10797-10806 
Temperature-Dependent Heterogeneous Efflorescence of Mixed
Ammonium Sulfate/Calcium Carbonate Particles Timothy B.
Onasch, Robert McGraw, and Dan Imre 

 10807-10811 
The NCO + NO Reaction Revisited: Ab Initio MO/VRRKM
Calculations for Total Rate Constant and Product Branching
Ratios Rongshun Zhu and M. C. Lin 

 10812-10820 
Photophysics of 7-Azaindole, Its Doubly-H-Bonded Base-Pair,
and Corresponding Proton-Transfer-Tautomer Dimeric Species,
via Defining Experimental and Theoretical Results Javier
Catalán and Michael Kasha 

 10821-10824 
Effect of O3 on NO2 Sorption from Gas over H-Y Zeolite:
Supposition on the Nitrate Anion Formation with NO2 and O3 as
Coreactants Arkadi Gal, Masato Kurahashi, and Masaki Kuzumoto

MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY

 10825-10833 
Molecular Complexes between Sodium and Carbonyl Compounds:
Photoionization and ab Initio Molecular Orbital Studies L.-T.
Wang and T.-M. Su 

10834-10841 
Ab Initio Study of the Intra- and Intermolecular Bonding in
AuCl(CO) Alessandro Fortunelli , Guido Germano



 10842-10854 
Potential Energy Surface for the Chlorine Atom Reaction with
Ethylene: A Theoretical Study P. Brańa, B. Menéndez, T.
Fernández, and J. A. Sordo 

 10855-10858 
Characterization of the Rydberg Bonding in (NH4)2- Robyn
Barrios, Piotr Skurski, and Jack Simons 

 10859-10867 
Origin and Nature of Lithium and Hydrogen Bonds to Oxygen,
Sulfur, and Selenium S. Salai Cheettu Ammal and P.Venuvanalingam 

 10868-10872 
Studies on the Trapping and Detrapping Transition States of
Atomic Hydrogen in Octasilsesquioxane Using the Density
Functional Theory B3LYP Method Michiko Mattori, Koichi Mogi,
Yoshiko Sakai, and Toshiyuki Isobe 

 10873-10881 
On the Correlation Energy of [Image]-Electrons in Planar
Hydrocarbons Zvonimir B. Maksi[Image], Danijela Bari[Image],
and Ines Petanjek 

 10882-10886 
Electronic Structure and Bonding of the Ground State of
Alkaline-Earth-Metal Monoxides and Carbides P. Fuentealba and
A. Savin 

 10887-10894 
Does a Stacked DNA Base Pair Hydrate Better than a
Hydrogen-Bonded One?: An ab Initio Study D. Sivanesan, K.
Babu, Shridhar R. Gadre, V. Subramanian, and T. Ramasami

10895-10900 
Reaction Coordinate and Rate Constants for Nitrous Acid
cis-trans Isomerization Glauco F. Bauerfeldt, Graciela
Arbilla, and Edilson Clemente da Silva 

 10901-10912 
Hydrogen Bonds in NH4F and NH4HF2 Crystals. Comparison of
Electron Density Distribution Obtained by X-ray Diffraction
and by Quantum Chemistry Sikko J. van Reeuwijk, Kai G. van
Beek, and Dirk Feil 

 10913-10922
Gas-Phase Vanadium Oxide Anions: Structure and Detachment
Energies from Density Functional Calculations Sergei F.
Vyboishchikov and Joachim Sauer 

 10923-10931 
Calibration of the Quantum/Classical Hamiltonian in
Semiempirical QM/MM AM1 and PM3 Methods F. J. Luque , N.
Reuter, A. Cartier, and M. F. Ruiz-López 

 10932-10938 
Combined Quantum Mechanics: Interatomic Potential Function
Investigation of rac-meso Configurational Stability and
Rotational Transition in Zirconocene-Based Ziegler-Natta
Catalysts Amitesh Maiti, Marek Sierka, Jan Andzelm, Joe
Golab, and Joachim Sauer 

 10939-10950 
Ab Initio Study of Radical Addition Reactions: Addition of a
Primary Ethylbenzene Radical to Ethene (I) V. Van Speybroeck,
D. Van Neck, and M. Waroquier , S. Wauters, M. Saeys, and G.B. Marin 

 10951-10957 
[Image] Bond Activation by Cooperative Interaction with ns2
Atoms: Be + nH2, n = 1-3 Stephanie B. Sharp and Gregory I.Gellene 

10958-10971 
A Systematic Nonempirical Method of Deriving Model
Intermolecular Potentials for Organic Molecules: Application
To Amides John B. O. Mitchell and Sarah L. Price

GENERAL PHYSICAL CHEMISTRY

 10972-10985 
Cooperative Interactions of Unlike Macromolecules: NMR Study
of Ionic Coupling of Poly[2-(trimethylammonio)ethyl
Methacrylate Chloride]-block-Poly(N-(2-hydroxypropyl)
Methacrylamide) Polycation with Oligophosphates in D2O
Jaroslav K[Image]í[Image], Dana Kurková, Ji[Image]í Dybal,
and David Oupick[Image] 

 10986-10993 
Evolution of the Local Order in 1,3,5-Trifluorobenzene from
the Liquid State up to Supercritical Conditions M. Isabel
Cabaço, Thierry Tassaing, Yann Danten, and Marcel Besnard

ADDITIONS AND CORRECTIONS

 10994-10994 
Artificial Neural Network Approach to Predict the Solubility
of C60 in Various Solvents István Z. Kiss, Géza Mándi, Mihály
T. Beck:  

 10994-10994 
Electronic Normal Modes and Polarization Waves in
Translational Polymer Helices. Application to Fully Extended
Poly[(R)-[Image]-aminobutyric acid] Chains Jon Applequist:
 
 10994-10994 
Controlling the Conformation Changes Associated to Electron
Transfer Steps through Chemical Substitution: Intriguing
Redox Behavior of Substituted Vinylogous TTF N. Bellec, K.
Boubekeur, R. Carlier, P. Hapiot, D. Lorcy, and A. Tallec: