Table of Contents

November 8, 2007
Volume 111, Issue 44
Pages 11167-11393

About the Cover: An artist's view of an orbital contour plot. Contour plots provide invaluable insight into the changes that occur when molecules are formed from atoms, undergo excitation, or react with other atoms or molecules to form new molecules. View the article.

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For Selected Content:

Thom H. Dunning, Jr., Festschrift
Guest Editors: Robert J. Harrison and Angela K. Wilson

Tribute to Thom H. Dunning, Jr.  

pp 11167–11168
Publication Date (Web): November 01, 2007 (Editorial)
DOI: 10.1021/jp077567n
Sponsored Access Sponsored Access

Highlights of a Scientific Odyssey

pp 11169–11176
Publication Date (Web): November 01, 2007 (Article)
DOI: 10.1021/jp077430x

Colleagues of Thom H. Dunning, Jr.

p 11177
Publication Date (Web): November 01, 2007 (Article)
DOI: 10.1021/jp077432h

Curriculum Vitae of Thom Dunning, Jr.

pp 11178–11179
Publication Date (Web): November 01, 2007 (Article)
DOI: 10.1021/jp077139h

List of Publications of Thom H. Dunning, Jr.

pp 11180–11184
Publication Date (Web): November 01, 2007 (Article)
DOI: 10.1021/jp077137x

ARTICLES

Electron Affinity of NO

Charles A. ArringtonThom H. Dunning, Jr. and David E. Woon
pp 11185–11188
Publication Date (Web): October 18, 2007 (Article)
DOI: 10.1021/jp075093m

Reduced Multireference Coupled-Cluster Method:  Barrier Heights for Heavy Atom Transfer, Nucleophilic Substitution, Association, and Unimolecular Reactions

Xiangzhu Li and Josef Paldus
pp 11189–11197
Publication Date (Web): April 17, 2007 (Article)
DOI: 10.1021/jp068226x

Polarization Consistent Basis Sets. 4:  The Elements He, Li, Be, B, Ne, Na, Mg, Al, and Ar

Frank Jensen
pp 11198–11204
Publication Date (Web): April 18, 2007 (Article)
DOI: 10.1021/jp068677h

Calculation of Vibrational Infrared Intensities and Raman Activities Using Explicit Anharmonic Wave Functions

Peter Seidler, Jacob Kongsted, and Ove Christiansen
pp 11205–11213
Publication Date (Web): May 03, 2007 (Article)
DOI: 10.1021/jp070327n

Molecular Spectroscopy beyond the Born−Oppenheimer Approximation:  A Computational Study of the CF3O and CF3S Radicals

Aleksandr V. Marenich and James E. Boggs
pp 11214–11220
Publication Date (Web): May 01, 2007 (Article)
DOI: 10.1021/jp070495f

Ab Initio Study of the Electronic Structure and Bonding of Aluminum Nitride

Apostolos Kalemos and Aristides Mavridis
pp 11221–11231
Publication Date (Web): April 27, 2007 (Article)
DOI: 10.1021/jp070544o

Chiroptical Properties of (R)-3-Chloro-1-butene and (R)-2-Chlorobutane

Mary C. TamMicah L. AbramsT. Daniel Crawford
pp 11232–11241
Publication Date (Web): May 09, 2007 (Article)
DOI: 10.1021/jp070843d

Basis Set Limit CCSD(T) Harmonic Vibrational Frequencies

David P. Tew and Wim KlopperMiriam Heckert and Jürgen Gauss
pp 11242–11248
Publication Date (Web): May 19, 2007 (Article)
DOI: 10.1021/jp070851u

Quantum Chemical Evaluation of the Astrochemical Significance of Reactions between S Atom and Acetylene or Ethylene

David E. Woon
pp 11249–11253
Publication Date (Web): May 31, 2007 (Article)
DOI: 10.1021/jp0708392

Role of Excited Core Rydberg States in Dissociative Recombination

Steven L. Guberman
pp 11254–11260
Publication Date (Web): June 05, 2007 (Article)
DOI: 10.1021/jp070892q

Structure and Stability of the Organo-Noble Gas Molecules XNgCCX and XNgCCNgX (Ng = Kr, Ar; X = F, Cl)

Scott Yockel, Evan Gawlik, and Angela K. Wilson
pp 11261–11268
Publication Date (Web): September 19, 2007 (Article)
DOI: 10.1021/jp071242p

Quantitative Computational Thermochemistry of Transition Metal Species

Nathan J. DeYonker, Kirk A. Peterson, Gideon Steyl, Angela K. Wilson, and Thomas R. Cundari
pp 11269–11277
Publication Date (Web): May 15, 2007 (Article)
DOI: 10.1021/jp0715023

Gauge-Origin-Independent Coupled Cluster Singles and Doubles Calculation of Magnetic Circular Dichroism of Azabenzenes and Phosphabenzene Using London Orbitals

Thomas Kjrgaard, Branislav Jansík, and Poul JørgensenSonia CorianiJosef Michl
pp 11278–11286
Publication Date (Web): May 23, 2007 (Article)
DOI: 10.1021/jp071726l

Finding the Transition State of Quasi-Barrierless Reactions by a Growing String Method for Newton Trajectories:  Application to the Dissociation of Methylenecyclopropene and Cyclopropane

Wolfgang Quapp, Elfi Kraka, and Dieter Cremer
pp 11287–11293
Publication Date (Web): August 17, 2007 (Article)
DOI: 10.1021/jp070736j

Anatomy of Bond Formation. Domain-Averaged Fermi Holes as a Tool for the Study of the Nature of the Chemical Bonding in Li2, Li4, and F2

Robert PonecDavid L. Cooper
pp 11294–11301
Publication Date (Web): July 17, 2007 (Article)
DOI: 10.1021/jp070817f

Ab Initio Molecular Dynamics of Excited-State Intramolecular Proton Transfer Using Multireference Perturbation Theory

Joshua D. Coe, Benjamin G. Levine, and Todd J. Martínez
pp 11302–11310
Publication Date (Web): June 29, 2007 (Article)
DOI: 10.1021/jp072027b

Three-Body Contribution to the Helium Interaction Potential

Wojciech Cencek, Małgorzata Jeziorska, Omololu Akin-Ojo, and Krzysztof Szalewicz
pp 11311–11319
Publication Date (Web): June 27, 2007 (Article)
DOI: 10.1021/jp072106n

Forward−Backward Semiclassical Dynamics with Information-Guided Noise Reduction for a Molecule in Solution

Edward Bukhman and Nancy Makri
pp 11320–11327
Publication Date (Web): July 20, 2007 (Article)
DOI: 10.1021/jp0721907

High-Resolution Infrared Spectroscopy in the 1200−1300 cm-1 Region and Accurate Theoretical Estimates for the Structure and Ring-Puckering Barrier of Perfluorocyclobutane

Thomas A. Blake, Eric D. Glendening, Robert L. Sams, Steven W. Sharpe, and Sotiris S. Xantheas
pp 11328–11341
Publication Date (Web): July 06, 2007 (Article)
DOI: 10.1021/jp072521f

Aqueous Microsolvation of Mercury Halide Species†

Benjamin C. Shepler, Ashby D. Wright, Nikolai B. Balabanov, and Kirk A. Peterson
pp 11342–11349
Publication Date (Web): June 27, 2007 (Article)
DOI: 10.1021/jp072093d

Characterizing the Cooperativity in H-Bonded Amino Structures

Tanja van Mourik and Andrew J. Dingley
pp 11350–11358
Publication Date (Web): August 04, 2007 (Article)
DOI: 10.1021/jp072379i

Extension of the Renormalized Coupled-Cluster Methods Exploiting Left Eigenstates of the Similarity-Transformed Hamiltonian to Open-Shell Systems:  A Benchmark Study

Marta Włoch, Jeffrey R. Gour, and Piotr Piecuch
pp 11359–11382
Publication Date (Web): November 01, 2007 (Article)
DOI: 10.1021/jp072535l

Systematically Convergent Correlation Consistent Basis Sets for Molecular Core−Valence Correlation Effects:  The Third-Row Atoms Gallium through Krypton

Nathan J. DeYonker, Kirk A. Peterson, and Angela K. Wilson
pp 11383–11393
Publication Date (Web): October 06, 2007 (Article)
DOI: 10.1021/jp0747757
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