The Journal of Physical Chemistry, 1999, V 103, N 18, 6 May

LETTERS

3347-3350
Large Predicted Changes in Geometry Accompanying Charge Separation in Various 
"Rigid" Multichromophoric Systems in the Gas Phase:  An ab Initio MO Study 
Michael J. Shephard and Michael N. Paddon-Row 

3351-3355
Probing Temperature Effects on the Hydrogen Bonding Network of the 
Cl-(H2O)2 Cluster 
Helen E. Dorsett and Robert O. Watts , Sotiris S. Xantheas 


ARTICLES



DYNAMICS AND RELAXATION

3356-3363
Phenyl Ring Dynamics of Enkephalin Molecules and Behavior of Bound Solvents 
in the Crystalline States by 2H NMR Spectroscopy 
Miya Kamihira, Akira Naito, Satoru Tuzi, and Hazime Saitô 

3364-3371
Simulations of Condensed Phase Photochemistry:  Cage Effect and Internal 
Conversion in Azoalkanes and Nitrosamines 
Paola Cattaneo, Giovanni Granucci, and Maurizio Persico 

3372-3377
Excited State Dynamics of a Julolidino Analogue of Crystal Violet: 
A Relaxation Path through a Conical Intersection? 
Martin Jurczok,Pascal Plaza, Monique M. Martin, and Wolfgang Rettig 

3378-3382
Excited-State Photophysics and Dynamics of a Hemicyanine Dye in AOT Reverse Micelles 
Jiho Kim and Minyung Lee 

3383-3387
Dynamic NMR Study of Ligand Exchange Reactions in U(VI)-Phosphonic Acid Systems 
J. V. Muntean, K. L. Nash, P. G. Rickert, and J. C. Sullivan 

3388-3401
Photoinduced Intramolecular Charge Transfer in a Series of Differently 
Twisted Donor-Acceptor Biphenyls As Revealed by Fluorescence 
Michael Maus and Wolfgang Rettig , Dominique Bonafoux and René Lapouyade 

SPECTROSCOPY, GASEOUS CLUSTERS, AND MOLECULAR BEAMS

3402-3409
Energy Migration and Excimer Formation in Quasi-Two-Dimensional Polymer Films As 
Revealed by the Time-Resolved Fluorescence Depolarization Measurement 
Nobuhiro Sato, Shinzaburo Ito, Kazutoshi Sugiura, and Masahide Yamamoto 

3410-3417
Reactions of Laser Ablated Rhodium Atoms with Nitrogen Atoms and Molecules. 
Infrared Spectra and Density Functional Calculations on Rhodium Nitrides 
and Dinitrogen Complexes 
Angelo Citra and Lester Andrews 

3418-3422
The ag X3g- 
Transition in Molecular Oxygen:  Interpretation of Solvent Effects on Spectral Shifts 
Tina D. Poulsen and Peter R. Ogilby , Kurt V. Mikkelsen 

3423-3429
Investigation of Free Singly and Doubly Charged Alkali Metal Sulfate Ion Pairs:  
M+(SO42-) and 
[M+(SO42-)]2 (M = Na, K) 
Xue-Bin Wang, Chuan-Fan Ding, John B. Nicholas, David A. Dixon, and Lai-Sheng Wang 

KINETICS; ATMOSPHERIC AND ENVIRONMENTAL PHYSICAL CHEMISTRY

3430-3437
Low Magnetic Field Dependence of the 31P Chemically Induced Dynamic 
Nuclear Polarization in the Photolysis of a Benzoyl Phosphonate. Role of S-T- Mechanism 
Gennady S. Ananchenko, Peter A. Purtov, Elena G. Bagryanskaya, and Renad Z. Sagdeev 

3438-3441
Temperature Effects on the Kinetics of Carbonate Radical Reactions in Near-Critical 
and Supercritical Water 
John L. Ferry and Marye Anne Fox 

3442-3446
Complex Pattern Formation in the Polyacrylamide-Methylene Blue-Oxygen Reaction 
Oliver Steinbock, Eric Kasper, and Stefan C. Müller 

3447-3450
Acidity of the Carbonate Radical 
Gidon Czapski , Sergei V. Lymar and Harold A. Schwarz 

3451-3454
Stochastic Resonance under Two-Parameter Modulation in a Chemical Model System 
Takashi Amemiya, Takao Ohmori, Tetsuya Yamamoto, and Tomohiko Yamaguchi 

3455-3457
New Types of Mixed-Mode Periodic Oscillations in the Belousov-Zhabotinsky Reaction 
in Continuously Stirred Tank Reactors 
Magorzata Rachwalska , Andrzej L. Kawczyski 

3458-3461
Laser Flash Photolysis Study of Methyl Derivatives of Phenyl Azide 
Nina P. Gritsan, Anna Dóra Gudmundsdóttir, Dean Tigelaar, and 
Matthew S. Platz 

MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY

3462-3471
A Hybrid QM-MM Potential Employing Hartree-Fock or Density Functional Methods in the Quantum Region 
Paul D. Lyne, Milan Hodoscek, and Martin Karplus 

472-3480
Ab Initio Study of the Reaction Mechanism of CH3+ 
and CH3- with CH2=CNa(OH) 
Yi-gui Wang, Michael Dolg, Wen-sheng Bian, and Cong-hao Deng 

3481-3488
Tuning of Structural and Magnetic Properties of Nitronyl Nitroxides by the Environment. 
A Combined Experimental and Computational Study 
Carlo Adamo, Andrea di Matteo, Paul Rey, and Vincenzo Barone 

3489-3494
Py*Pu·Py Type Triplexes with Modified Bases:  Ab Initio SCF-MO 
Studies toward Improved DNA Recognition 
Divi Venkateswarlu , Jerzy Leszczynski 

3495-3504
Potential Energy Surfaces for Tc + CO, Re + CO, and Ta + CO and Periodic 
Trends of the Second- and Third-Row Transition Metals Interaction with CO 
Hang Tan and Muzhen Liao , Dingguo Dai and K. Balasubramanian 

3505-3511
Assessment of Density Functional Methods for the Calculation of Ionization 
Potentials of Unsaturated Molecules 
S. Joantéguy, G. Pfister-Guillouzo, and H. Chermette 

3512-3517
Molecular Electrostatics for Exploring Complexes of Carbonyl Compounds and Hydrogen Fluoride 
Shridhar R. Gadre and Pravin K. Bhadane 

3518-3524
Theoretical Study of CnP, CnP+, 
CnP- (n = 1-7) Clusters 
G. Pascoli and H. Lavendy 

3525-3529

Fourier Transform Infrared Study on Hydrogen Bonding Species of Carboxylic Acids in 
Supercritical Carbon Dioxide with Ethanol 
Morio Yamamoto, Yoshio Iwai, Taro Nakajima, and Yasuhiko Arai 

3530-3534
On the Nature of the Water-Hexafluorobenzene Interaction 
Y. Danten, T. Tassaing, and M. Besnard 

3535-3547
Coexistence of Neutral and Ion-Pair Clusters of Hydrated Sulfuric
 Acid H2SO4(H2O)n 
 (n = 1-5)-A Molecular Orbital Study 
Suyong Re, Yoshihiro Osamura, and Keiji Morokuma 

3548-3553
Hydrogen Abstraction from Methane and Hydrofluoromethanes by <OH Radical: 
Modified GAUSSIAN-2 Study 
Jacek Korchowiec, Shun-ichi Kawahara, Kazunari Matsumura, Tadafumi Uchimaru, and
Masaaki Sugie 

3554-3561
Conformational Analysis of Malonamide, N,N'-Dimethylmalonamide, and N,N,N',N'-Tetramethylmalonamide 
Giovanni Sandrone, David A. Dixon, and Benjamin P. Hay 

3562-3568
Gas Phase Free Energies of Formation and Free Energies of Solution of 
C-Centered Free Radicals from Alcohols:  A Quantum Mechanical-Monte Carlo Study 
D. A. Block, D. A. Armstrong, and A. Rauk 

3569-3574
Effect of Proton Transfer on the Anionic and Cationic Pathways of 
Pyrimidine Photodimer Cleavage. A Computational Study 
Janusz Rak,Alexander A. Voityuk, Maria-Elisabeth Michel-Beyerle, and Notker Rösch 

3575-3580
On the Possibility of Mixed Rydberg-Valence Bonds 
Alexander I. Boldyrev and Jack Simons 

GENERAL PHYSICAL CHEMISTRY

3581-3588
Reduction Potentials of SO3-, SO5-, 
and S4O63- Radicals in Aqueous Solution 
Tomi Nath Das, Robert E. Huie, and P. Neta