Journal of Physical Chemistry, 2004, V 108, N 15, April 15.

FRITZ SCHAEFER FESTSCHRIFT
GUEST EDITORS: CLIFFORD E. DYKSTRA, BARBARA J. GARRISON,
GUSTAVO E. SCUSERIA, AND DAVID R. YARKONY 
 

 Dedication to Fritz Schaefer
Clifford E. Dykstra, Barbara J. Garrison, 
Gustavo E. Scuseria, and David R. Yarkony
pp 2803 - 2804; 
 
Biography of Fritz Schaefer
Clifford E. Dykstra, Barbara J. Garrison, 
Gustavo E. Scuseria, and David R. Yarkony
pp 2805 - 2807; 
 
Colleagues of Fritz Schaefer
pp 2808 - 2809; 
 
Curriculum Vitae of Fritz Schaefer
pp 2810 - 2817;  
 
List of Publications of Fritz Schaefer
pp 2818 - 2850; 

ARTICLES 

 
Main Group Atoms and Dimers Studied 
with a New Relativistic ANO Basis Set
Bjorn O. Roos, Roland Lindh, Per-Ake Malmqvist, 
Valera Veryazov, and Per-Olof Widmark
pp 2851 - 2858;
 
Structural Isomerism and Competitive
Proton Solvation between Methanol and 
Water in H+(CH3OH)m(H2O)n, m + n = 4
C.-C. Wu, C. Chaudhuri, J. C. Jiang, 
Y. T. Lee, and H.-C. Chang
pp 2859 - 2866;  
 
Structure-Property Relationships of 
Prototypical Chiral Compounds: Case Studies
B. Christopher Rinderspacher 
and Peter R. Schreiner
pp 2867 - 2870; 
 
What is the Ground State of Ni(O2)?
Charles W. Bauschlicher, Jr.
pp 2871 - 2873;  
 
Reliable Theoretical Procedures for Calculating
the Rate of Methyl Radical Addition to 
Carbon-Carbon Double and Triple Bonds
Rodolfo Gomez-Balderas, Michelle L. Coote, 
David J. Henry, and Leo Radom
pp 2874 - 2883; 
 
A Kr-BrH Global Minimum Structure 
Determined on the Basis of 
Potential Morphing
Z. Wang, R. R. Lucchese, 
and J. W. Bevan
pp 2884 - 2892; (
 
The Electronic Structure and Vibrational 
Spectrum of trans-HNOO
Roger L. DeKock, Michael J. McGuire, 
Piotr Piecuch, Wesley D. Allen, 
Henry F. Schaefer, III, Karol Kowalski, 
Stanisaw A. Kucharski, Monika Musia, 
Adam R. Bonner, Steven A. Spronk, 
Daniel B. Lawson, and Sandra L. Laursen
pp 2893 - 2903; 
 
Performance of Density Functionals 
with Small Split Valence Basis Sets
Edward N. Brothers and Kenneth M. Merz, Jr.
pp 2904 - 2911; 
 
Electron Attachment to (H2O)2Arn Clusters
M.-K. Tsai, F. Wang, and K. D. Jordan
pp 2912 - 2921; 
 
On the Mechanisms of OH Radical Induced
DNA-Base Damage: A Comparative Quantum
Chemical and Car-Parrinello Molecular Dynamics Study
Yudong Wu, Christopher J. Mundy, 
Michael E. Colvin, and Roberto Car
pp 2922 - 2929; 
  
Proton Affinity of Peroxyacetic Acid
Charles E. Miller and Joseph S. Francisco
pp 2930 - 2935; 
 
The Gold Dihydride Molecule, AuH2: Calculations
of Structure, Stability, and Frequencies, and the
Infrared Spectrum in Solid Hydrogen
Lester Andrews, Xuefeng Wang, 
Laurent Manceron, and K. Balasubramanian
pp 2936 - 2940;
 
Ab Initio Studies of ··· Interactions: The Effects 
of Quadruple Excitations
Brian W. Hopkins and Gregory S. Tschumper
pp 2941 - 2948; 
 
Insights into the Structures, Energetics, and 
Vibrations of Monovalent Cation-(Water)1-6 Clusters
Han Myoung Lee, P. Tarakeshwar, Jungwon Park,
Maciej Roman Koaski, Yeo Jin Yoon, Hai-Bo Yi, 
Woo Youn Kim, and Kwang S. Kim
pp 2949 - 2958; 
 
The Performance of the Handy/Cohen Functionals, 
OLYP and O3LYP, for the Computation of 
Hydrocarbon Pericyclic Reaction Activation Barriers
Vildan A. Guner, Kelli S. Khuong, K. N. Houk, 
Anthony Chuma, and Peter Pulay
pp 2959 - 2965; 
 
Reaction Mechanism of the Selective Catalytic 
Reduction of NO with NH3 and O2 to N2 and H2O
Karl Jug, Thorsten Homann, and Thomas Bredow
pp 2966 - 2971;
 
The Cyclopropylmethyl-3-Butenyl Rearrangement
on Mo(110): A Radical Clock on a Surface?
Beate Flemmig, Ilona Kretzschmar, 
Cynthia M. Friend, and Roald Hoffmann
pp 2972 - 2981; 
 
Importance of Steric Effects in Cluster Models
of Silicon Surface Chemistry: ONIOM Studies 
of the Atomic Layer Deposition (ALD) of Al2O3 on H/Si(111)
Mathew D. Halls and Krishnan Raghavachari
pp 2982 - 2987; 
 
Electronic Structure of ScC6H6- and ScC6H6:
Geometries, Electron Binding Energies, 
and Dyson Orbitals
Srikanth Kambalapalli and J. V. Ortiz
pp 2988 - 2992; 
 
Ion Emission from Water Ice Due to 
Energetic Particle Bombardment
Igor A. Wojciechowski, Shixin Sun, 
Christopher Szakal, Nicholas Winograd, 
and Barbara J. Garrison
pp 2993 - 2998;
 
Theoretical Study of Damage to DNA by 
0.2-1.5 eV Electrons Attached to Cytosine
Joanna Berdys, Iwona Anusiewicz, 
Piotr Skurski, and Jack Simons
pp 2999 - 3005; 
 
Alcohols, Ethers, Carbohydrates, and Related 
Compounds Part V.2 The Bohlmann Torsional Effect
Jenn-Huei Lii, Kuo-Hsiang Chen, and Norman L. Allinger
pp 3006 - 3015;
 
Structural Models of Fluorine-Graphite 
Intercalation Compounds from Density Functional Theory
Holger F. Bettinger, Konstantin N. Kudin, 
and Gustavo E. Scuseria
pp 3016 - 3018; 
 
On the Interaction of Dihydrogen with Aromatic Systems
Olaf Hubner, Andreas Gloss, Maximilian Fichtner, 
and Wim Klopper
pp 3019 - 3023; 
 
Does Formation of Singlet Propane-1,3-diyl from 
Propane Deviate from Bond Enthalpy Additivity? 
Results of Ab Initio Calculations That Bear on 
the Existence of the Benson Barrier to Diradical Ring Closure
Christine Isborn, David A. Hrovat, and Weston Thatcher Borden
pp 3024 - 3029; 
 
Equilibrium Geometry of the Ethynyl (CCH) Radical
Peter G. Szalay, Lea S. Thgersen, Jeppe Olsen, 
Mihaly Kallay, and Jurgen Gauss
pp 3030 - 3034; 
 
The Quantum Instanton (QI) Model for Chemical 
Reaction Rates: The "Simplest" QI with One Dividing Surface
Charulatha Venkataraman and William H. Miller
pp 3035 - 3039;

Parallel Density Functional Theory Energies 
using the Fourier Transform Coulomb Method
Jon Baker, Laszlo Fusti-Molnar, and Peter Pulay
pp 3040 - 3047; (

Molecular Mechanics (MM4) Calculations on
[3.3]- and [4.4]Orthoparacyclophanes
Kazuhisa Sakakibara, Keisuke Naka, 
Yoshitaka Yamaguchi, Masatoshi Asami, 
Kuo-Hsiang Chen, Jenn-Huei Lii, and Norman L. Allinger
pp 3048 - 3055; 
 
Actinyls in Expanded Porphyrin: A Relativistic 
Density-Functional Study
Meng-Sheng Liao, Tapas Kar, and Steve Scheiner
pp 3056 - 3063;
 
The Most Stable Structure of SiC3 Studied by 
Multireference Perturbation Theory with 
General Multiconfiguration Self-Consistent 
Field Reference Functions
Yuki Kurashige, Haruyuki Nakano, 
and Kimihiko Hirao
pp 3064 - 3067; 
 
A Comparison of One-Particle Basis Set 
Completeness, Higher-Order Electron 
Correlation, Relativistic Effects, and Adiabatic 
Corrections for Spectroscopic 
Constants of BH, CH+, and NH
Berhane Temelso, Edward F. Valeev, 
and C. David Sherrill
pp 3068 - 3075; 
 
A New Approach to Reactive Potentials
with Fluctuating Charges: Quadratic 
Valence-Bond Model
Jorge Morales and Todd J. Martinez
pp 3076 - 3084; 
 
Vibrational Spectra of the Azabenzenes 
Revisited: Anharmonic Force Fields
A. Daniel Boese and Jan M. L. Martin
pp 3085 - 3096;
 
 Hartree-Fock Orbital Instabilities and
 Symmetry-Breaking in ScO2: Is a Cs 
 Equilibrium Structure Viable?
Seung-Joon Kim and T. Daniel Crawford
pp 3097 - 3102; 
 
Parallel Unrestricted MP2 Analytic Gradients 
Using the Distributed Data Interface
Christine M. Aikens and Mark S. Gordon
pp 3103 - 3110; 
 
Multireference CI Study of Excitation Energies 
and Potential Energy Surfaces of CH3F
Glauco F. Bauerfeldt and Hans Lischka
pp 3111 - 3118;
 
Ground and Low-Lying Excited Electronic 
States of Difluorodiazirine
Rajeev R. Pandey, Yuriy G. Khait,
and Mark R. Hoffmann
pp 3119 - 3124;  
 
Multireference Brillouin-Wigner Coupled 
Cluster Singles and Doubles Study of the
Singlet-Triplet Separation in Alkylcarbenes
Ondej Demel, Jii Pittner, Petr arsky, 
and Ivan Huba
pp 3125 - 3128;
 
The HSO-SOH Isomers Revisited: The 
Effect of Tight d Functions
Angela K. Wilson and Thom H. Dunning, Jr.
pp 3129 - 3133;  
 
Energy Partitioning Analysis of the Bonding in 
Ethylene and Acetylene Complexes of Group 
6, 8, and 11 Metals: (CO)5TM-C2Hx and 
Cl4TM-C2Hx (TM = Cr, Mo, W), (CO)4TM-C2Hx
(TM = Fe, Ru, Os), and TM+-C2Hx (TM = Cu, Ag, Au)
Mikhail S. Nechaev, Victor M. Rayon, and Gernot Frenking
pp 3134 - 3142; 

Hydrogen Molecule Clusters
Matthew Carmichael, Kimberly Chenoweth, 
and Clifford E. Dykstra
pp 3143 - 3152; 
 
Arginine/2,5-Dihydroxybenzoic Acid Clusters: 
An Experimental and Computational Study
of the Gas-Phase and Solid-State Systems
Gary R. Kinsel, Qingchun Zhao, 
Jayakumar Narayanasamy, Faten Yassin, 
H. V. Rasika Dias, Bradley Niesner, 
Katherine Prater, Chris St. Marie, Le Ly, 
and Dennis S. Marynick
pp 3153 - 3161; 
 
Fragmentation Pathways in a Series of 
CH3COX Molecules in the Strong Field Regime
Smriti Anand, Muhannad M. Zamari, 
Getahun Menkir, Robert J. Levis, 
and H. Bernhard Schlegel
pp 3162 - 3165; ( 
 
Global Analytical Potential Hypersurface for 
Large Amplitude Nuclear Motion and Reactions 
in Methane II. Characteristic Properties of the 
Potential and Comparison to Other Potentials 
and Experimental Information
Roberto Marquardt and Martin Quack
pp 3166 - 3181; 
 
Quantum Chemical Molecular Dynamics 
Model Study of Fullerene Formation from 
Open-Ended Carbon Nanotubes
Guishan Zheng, Stephan Irle, 
Marcus Elstner, and Keiji Morokuma
pp 3182 - 3194;
 
Benchmark Thermochemistry of the 
Hydroperoxyl Radical
Bradley A. Flowers, Peter G. Szalay,
John F. Stanton, Mihaly Kallay, Jurgen Gauss, 
and Attila G. Csaszar
pp 3195 - 3199; 
 
 Marching along Ridges. Efficient Location
 of Energy-Minimized Conical Intersections 
 of Two States Using Extrapolatable Functions
David R. Yarkony
pp 3200 - 3205; (
 
Approaching the Basis Set Limit in Density 
Functional Theory Calculations Using 
Dual Basis Sets without Diagonalization
WanZhen Liang and Martin Head-Gordon
pp 3206 - 3210; 
 
Helium Dimer Interaction Energies from 
Gaussian Geminal and Orbital Calculations
Wojciech Cencek, Magorzata Jeziorska, 
Robert Bukowski, Micha Jaszuski, 
Bogumi Jeziorski, and Krzysztof Szalewicz
pp 3211 - 3224;
 
Magnetic Circular Dichroism of Nonaromatic 
Cyclic -Electron Systems. 5.1 Biphenylene
and Its Aza Analogues
Jorg Fleischhauer, Udo Howeler, 
Jens Spanget-Larsen, Gerhard Raabe, 
and Josef Michl
pp 3225 - 3234;