Table of Contents

February 3, 2005
Volume 109, Issue 4
Pages 535-720

About the Cover: Structure, experimental photoelectron spectrum, and energy diagram of the new Cu3C4- sandwich molecule illustrating the low-barrier rotation of the two C22- dumbbells (see page 562). View the article.

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ARTICLES
DYNAMICS AND RELAXATION

Fast Excited-State Intramolecular Proton Transfer and Subnanosecond Dynamic Stokes Shift of Time-Resolved Fluorescence Spectra of the 5-Methoxysalicylic Acid/Diethyl ether Complex

Mirosława Smoluch, Hem Joshi, Arjen Gerssen, Cees Gooijer, and Gert van der Zwan
pp 535–541
Publication Date (Web): January 7, 2005 (Article)
DOI: 10.1021/jp0475281

Collision-Partner Dependence of Energy Transfer between the CH A2Δ and B2Σ- States

Graham Richmond, Matthew L. Costen, and Kenneth G. McKendrick
pp 542–553
Publication Date (Web): January 5, 2005 (Article)
DOI: 10.1021/jp045444m

SPECTROSCOPY, GASEOUS CLUSTERS, AND MOLECULAR BEAMS

Striving To Understand the Photophysics and Photochemistry of Thiophosgene:  A Combined CASSCF and MR−CI Study

Ling Lin, Feng Zhang, Wan-Jian Ding, Wei-Hai Fang, and Ruo-Zhuang Liu
pp 554–561
Publication Date (Web): January 6, 2005 (Article)
DOI: 10.1021/jp046000t

Cu3C4-:  A New Sandwich Molecule with Two Revolving C22- Units

Anastassia N. Alexandrova and Alexander I. BoldyrevHua-Jin Zhai and Lai-Sheng Wang
pp 562–570
Publication Date (Web): January 27, 2005 (Article)
DOI: 10.1021/jp047384q

Argon Predissociation Spectroscopy of the OH-·H2O and Cl-·H2O Complexes in the 1000−1900 cm-1 Region:  Intramolecular Bending Transitions and the Search for the Shared-Proton Fundamental in the Hydroxide Monohydrate

Eric G. Diken, Jeffrey M. Headrick, Joseph R. Roscioli, Joseph C. Bopp, and Mark A. JohnsonAnne B. McCoyXinchuan Huang, Stuart Carter, and Joel M. Bowman
pp 571–575
Publication Date (Web): January 8, 2005 (Article)
DOI: 10.1021/jp045612a

Charge-Transfer-Type Fluorescence of 4-(1H-Pyrrol-1-yl)benzonitrile (PBN) and N-Phenylpyrrole (PP) in Cryogenic Matrixes:  Evidence for Direct Excitation of the CT Band

D. Schweke, H. Baumgarten, and Y. HaasWolfgang RettigBernhard Dick
pp 576–585
Publication Date (Web): January 5, 2005 (Article)
DOI: 10.1021/jp045629t

KINETICS; ATMOSPHERIC AND ENVIRONMENTAL PHYSICAL CHEMISTRY

Thermal Decomposition of HO2NO2 (Peroxynitric Acid, PNA):  Rate Coefficient and Determination of the Enthalpy of Formation

Tomasz Gierczak, Elena Jiménez, Veronique Riffault, James B. Burkholder, and A. R. Ravishankara
pp 586–596
Publication Date (Web): January 4, 2005 (Article)
DOI: 10.1021/jp046632f

Overtone-Induced Decarboxylation:  A Potential Sink for Atmospheric Diacids

M. Staikova, M. Oh, and D. J. Donaldson
pp 597–602
Publication Date (Web): January 6, 2005 (Article)
DOI: 10.1021/jp046141v

Carbodiimide Production from Cyanamide by UV Irradiation and Thermal Reaction on Amorphous Water Ice

Fabrice Duvernay, Thierry Chiavassa, Fabien Borget, and Jean-Pierre Aycard
pp 603–608
Publication Date (Web): January 8, 2005 (Article)
DOI: 10.1021/jp0459256

Raman Spectroscopic Studies on Single Supersaturated Droplets of Sodium and Magnesium Acetate

Liang-Yu Wang, Yun-Hong Zhang, and Li-Jun Zhao
pp 609–614
Publication Date (Web): January 6, 2005 (Article)
DOI: 10.1021/jp0458811

MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY

Generalizing the Breakdown of the Maximum Hardness and Minimum Polarizabilities Principles for Nontotally Symmetric Vibrations to Non-π-Conjugated Organic Molecules

Miquel Torrent-Sucarrat, Miquel Duran, Josep M. Luis, and Miquel Solà
pp 615–621
Publication Date (Web): January 6, 2005 (Article)
DOI: 10.1021/jp0470804

Bonding Patterns in a Strong 3c2e C−H···C Hydrogen Bond

Donald B. DuPré
pp 622–628
Publication Date (Web): January 8, 2005 (Article)
DOI: 10.1021/jp046542a

Proton Transfer of NH3−HCl Catalyzed by Only One Molecule

Ru-Jiao Li, Zhi-Ru Li, Di Wu, Wei Chen, Ying Li, Bing-Qiang Wang, and Chia-Chung Sun
pp 629–634
Publication Date (Web): January 5, 2005 (Article)
DOI: 10.1021/jp047092p

Ab Initio Study of Cyclobutane:  Molecular Structure, Ring-Puckering Potential, and Origin of the Inversion Barrier

Eric D. Glendening and Arthur M. Halpern
pp 635–642
Publication Date (Web): January 5, 2005 (Article)
DOI: 10.1021/jp0405097

Role of Hartree−Fock and Kohn−Sham Orbitals in the Basis Set Superposition Error for Systems Linked by Hydrogen Bonds

Jorge Garza, José-Zeferino Ramírez, and Rubicelia Vargas
pp 643–651
Publication Date (Web): January 08, 2005 (Article)
DOI: 10.1021/jp046492+

Gas-Phase Stability of Tetrahedral Multiply Charged Anions:  A Conceptual and Computational DFT Study

Goedele Roos, Frank De Proft, and Paul Geerlings
pp 652–658
Publication Date (Web): January 7, 2005 (Article)
DOI: 10.1021/jp046207m

Exploring the Lower Limit in Hydrogen Bonds:  Analysis of Weak C−H···O and C−H···π Interactions in Substituted Coumarins from Charge Density Analysis

Parthapratim Munshi and Tayur N. Guru Row
pp 659–672
Publication Date (Web): December 10, 2004 (Article)
DOI: 10.1021/jp046388s

Monte Carlo Studies of Isomers, Structures, and Properties in Benzene−Cyclohexane Clusters:  Computation Strategy and Application to the Dimer and Trimer, (C6H6)(C6H12)n, n = 1−2

David C. Easter, David A. Terrell, and Jessica A. Roof
pp 673–689
Publication Date (Web): January 8, 2005 (Article)
DOI: 10.1021/jp045183g

Electronic Structure of Mercury Oligomers and Exciplexes:  Models for Long-Range/Multicenter Bonding in Phosphorescent Transition-Metal Compounds

Mohammad A. Omary, Pankaj Sinha, Paul S. Bagus, and Angela K. Wilson
pp 690–702
Publication Date (Web): January 5, 2005 (Article)
DOI: 10.1021/jp045143c

Quantum-Chemical Investigation of the Electroabsorption Spectra of Directly Meso−Meso-Linked Porphyrin Arrays:  Essential Role of Charge-Transfer Excited States Accidentally Overlapping with Soret Bands

Yoichi MatsuzakiAtsushi NogamiYuji Iwaki and Nobuhiro OhtaNaoya Yoshida, Naoki Aratani, and Atsuhiro OsukaKazuyoshi Tanaka
pp 703–713
Publication Date (Web): January 4, 2005 (Article)
DOI: 10.1021/jp040570b

GENERAL PHYSICAL CHEMISTRY

In-Plume Thermodynamics of the MALDI Generation of Fluorofullerene Anions

Alexey V. Streletskii, Ilya N. Ioffe, Sotirios G. Kotsiris, Mark P. Barrow, Thomas Drewello, Steven H. Strauss, and Olga V. Boltalina
pp 714–719
Publication Date (Web): January 7, 2005 (Article)
DOI: 10.1021/jp046243l

ADDITIONS AND CORRECTIONS

The 5-Dehydro-m-xylylene Triradical and Its Nitrogen and Phosphorus Derivatives:  Open-Shell Doublet versus Quartet Ground State.

Hue Minh Thi Nguyen, G. Gopakumar, Jozef Peeters, and Minh Tho Nguyen:
p 720
Publication Date (Web): January 11, 2005 (Addition/Correction)
DOI: 10.1021/jp0443660
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