The Journal of Physical Chemistry A, 2000, V 104, N 11, 23 March.

WILLIAM A. GODDARD III FESTSCHRIFT

 2145-2146 
Tribute to William Andrew Goddard III 

 2147-2150 
William A. Goddard IIICritical Points and Random Events That
Shaped the Early Career of William A. Goddard III 

 2151-2153 
List of Colleagues of William A. Goddard III 

 2154-2167
 Publications of William A. Goddard III 

ARTICLES

 2168-2177 
Bond Additivity Corrections for Quantum Chemistry Methods Carl
F. Melius and Mark D. Allendorf 

 2178-2182 
A Universal Solvation Model Based on Class IV Charges and the
Intermediate Neglect of Differential Overlap for the
Spectroscopy Molecular Orbital Method 
Jiabo Li, Tianhai Zhu, Christopher J. Cramer, and Donald G. Truhlar 

 2183-2190 
A Journey from Generalized Valence Bond Theory to the Full CI
Complete Basis Set Limit 
George A. Petersson , Michael J.Frisch 

 2191-2194 
Predicting Unexpected Chemical Reactions by Isopotential
Searching Karl K. Irikura and Russell D. Johnson, III

2195-2203 
Remarkably Simple Relationship Connecting the Calculated
Geometries of Isomolecular States of Three Different
Multiplicities 
Wojciech Grochala, Andreas C. Albrecht, and Roald Hoffmann 

2204-2210 
Additivity and Transferability of Atomic Contributions to
Molecular Second Dipole Hyperpolarizabilities 
Tie Zhou , Clifford E. Dykstra 

 2211-2220 
A Theoretical Perspective on the Bond Length Rule of Grochala,
Albrecht, and Hoffmann Paul W. Ayers and Robert G. Parr

2221-2229 
Correlation Analysis of Chemical Bonds (CACB) II: Quantum
Mechanical Operators for Classical Chemical Concepts Terumasa
Yamasaki , Daniel T. Mainz and William A. Goddard, III

2230-2237 
Solvation of Li+ by Acetone, THF, and Diethyl Ether in the Gas
Phase and the Ion-Molecule Association Mechanism 
Russell L.Jarek,Terrence D. Miles,
Michelle L. Trester, Stephen C. Denson, and Seung Koo Shin

2238-2247 
An Absolute Sodium Cation Affinity Scale: Threshold
Collision-Induced Dissociation Experiments and ab Initio Theory
P. B. Armentrout , M. T. Rodgers 

2248-2252 
Ab Initio Reaction Energetics of Phosgene Decomposition by Zn2+
and Ni Atoms: Implications for Gas Mask Filters 
Eyal Fattal and Emily A. Carter 

 2253-2260 
A Theoretical Study of the Reaction Paths for Cobalt Cation +
Propane 
Dmitri G. Fedorov and Mark S. Gordon 

 2261-2272 
The Mechanism for Unimolecular Decomposition of RDX
(1,3,5-Trinitro-1,3,5-triazine), an ab Initio Study 
Debashis Chakraborty, Richard P. Muller, Siddharth Dasgupta,
 and William A. Goddard, III 

 2273-2280 
The Electron Affinities of C3O and C4O 
Jonathan C.Rienstra-Kiracofe, G. Barney Ellison, Brian C. Hoffman, and
Henry F. Schaefer III 

 2281-2283 
The Scalar Relativistic Contribution to the Atomization
Energies of CF, CF4, and SiF4 
Charles W. Bauschlicher, Jr.

2284-2286 
Ab Initio Study of XH2+ (X = B, Al, and Ga) Isomers 
Golam Rasul, G. K. Surya Prakash, and George. A. Olah 

 2287-2293 
Ab Initio Characterization of the HCOx (x = -1, 0, +1) Species:
Structures, Vibrational Frequencies, CH Bond Dissociation
Energies, and HCO Ionization Potential and Electron Affinity
Tanja van Mourik and Thom H. Dunning, Jr. , Kirk A. Peterson

2294-2300 
On the Vertical and Adiabatic Excitation Energies of the 2Ag
State of trans-1,3-Butadiene Jason Lappe and Robert J. Cave

2301-2307 
Potential Energy Surface of the à State of NH2 and the Role of
Excited States in the N(2D) + H2 Reaction 
Lisa A. Pederson and George C. Schatz , Timothy Hollebeek, 
Tak-San Ho, and Herschel Rabitz , Lawrence B. Harding 

 2308-2325 
Chemically Accurate ab Initio Potential Energy Surfaces for the
Lowest 3A' and 3A' ' Electronically Adiabatic States of O(3P) +
H2 Stephanie Rogers, Desheng Wang, and Aron Kuppermann ,
Stephen Walch 

 2326-2332 
The Molecular Structure and Ionization Potential of Si2: The
Role of the Excited States in the Photoionization of Si2 
David A. Dixon and David Feller , Kirk A. Peterson , James L. Gole

2333-2340 
Characterization of Photoionization Intermediates via ab Initio
Molecular Dynamics 
Emily A. A. Jarvis, Eyal Fattal, Antonio J. R. da Silva, and Emily A. Carter 

 2341-2350 
Configuration Interaction between Covalent and Ionic States in
the Quantal and Semiclassical Limits with Application to
Coherent and Hopping Charge Migration 
F. Remacle , R. D. Levine

2351-2354 A Summary of "A Direct Transition State Theory Based Study of
Methyl Radical Recombination Kinetics" 
Stephen J. Klippenstein, Lawrence B. Harding 

 2355-2361 
Variational Calculations of Rotational-Vibrational Energies of
CH4 and Isotopomers Using an Adjusted ab Initio Potential
Stuart Carter and Joel M. Bowman 

 2362-2366 
Calculation of the Ionization Potentials and Electron
Affinities of Bacteriochlorophyll and Bacteriopheophytin via ab
Initio Quantum Chemistry 
Joseph Crystal and Richard A. Friesner

2367-2374 
Ab Initio Study of Coupled Electron Transfer/Proton Transfer in
Cytochrome c Oxidase 
Dana B. Moore and Todd J. Martínez

2375-2383 
Domain Motions in Phosphoglycerate Kinase using Hierarchical
NEIMO Molecular Dynamics Simulations 
Nagarajan Vaidehi and William A. Goddard, III 

 2384-2395 
Solvation of the Hydroxide Anion: A Combined DFT and Molecular
Dynamics Study Dongqing Wei, 
E. I. Proynov, A. Milet, and D. R.Salahub 

 2396-2401 
Excited-State Dynamics in Polar Solvents of Push-Pull Polyenes
Designed for Nonlinear Optics 
Pascal Plaza, Damien Laage, and Monique M. Martin , Valérie Alain 
and Mireille Blanchard-Desce, Ward H. Thompson and James T. Hynes 

 2402-2409 
Ab Initio Calculations of Absolute pKa Values in Aqueous
Solution II. Aliphatic Alcohols, Thiols, and Halogenated
Carboxylic Acids 
Clarissa O. Silva, Edilson C. da Silva, and Marco Antonio 
Chaer Nascimento 

2410-2422 
The Structure of Water in Crystalline Aluminophosphates:
Isolated Water and Intermolecular Clusters Probed by Raman
Spectroscopy, NMR and Structural Modeling 
Peter-Paul Knops-Gerrits, Helge Toufar, Xiao-Yuan Li, Piet. Grobet, 
Robert A. Schoonheydt, Pierre A. Jacobs, and William A. Goddard III

2423-2431 
Computational Studies of Cobalt-Substituted Aluminophosphates
Neil J. Henson, P. Jeffrey Hay, and Antonio Redondo

2432-2437 
The NMR of High Temperature Superconductors without
Antiferromagnetic Spin Fluctuations Jamil Tahir-Kheli

2438-2444 
Importance of Static Correlation in the Band Structure of
High-Temperature Superconductors 
Jason K. Perry 

 2445-2453 
Localized-Density-Matrix Method and Its Application to Carbon
Nanotubes 
WanZhen Liang, Satoshi Yokojima, DongHao Zhou, and GuanHua Chen

2454-2456 
Growth of Large-Diameter Single-Walled Carbon Nanotubes
Ching-Hwa Kiang 

 2457-2462 
A Theoretical Study of the Structure and Thermochemistry of
1,3-Butadiene on the Ge/Si(100)-2 × 1 Surface 
Collin Mui and Stacey F. Bent , Charles B. Musgrave 

 2463-2467 
Single-Molecule Chemistry and Vibrational Spectroscopy:
Pyridine and Benzene on Cu(001) 
L. J. Lauhon and W. Ho

2468-2475 
Activation of Small Alkanes in Ga-Exchanged Zeolites: A Quantum
Chemical Study of Ethane Dehydrogenation 
M. V. Frash and R. A.van Santen 

 2476-2485 
Transition State for [Image]-Elimination of Hydrogen from
Alkoxy Groups on Metal Surfaces 
Andrew J. Gellman, Mark T.Buelow, and Shane C. Street , 
Thomas Hellman Morton

2486-2497 
Influence of Alloyed Sn on Adsorption and Reaction of NO on
Pt(100) Surfaces 
Chameli Panja and Bruce E. Koel

2498-2503 
Solvent Effects on the Secondary Structures of Proteins
Changmoon Park, Matt J. Carlson, and William A. Goddard, III

2504-2507 
Density Functional Theory Based Configuration Interaction
Calculations on the Electronic Spectra of Free-Base Porphyrin,
Chlorin, Bacteriochlorin, and cis- and trans-Isobacteriochlorin
Andreas B. J. Parusel and Abhik Ghosh 

 2508-2524 
Application of the Self-Assembled Monolayer (SAM) Model to
Dithiophosphate and Dithiocarbamate Engine Wear Inhibitors
Yanhua Zhou, Shaoyi Jiang, Tahir Çain, Elaine S.
Yamaguchi, Rawls Frazier, Andrew Ho, Yongchun Tang, and William
A. Goddard, III 

ADDITIONS AND CORRECTIONS

 2525-2525 
Ab Initio Studies of Coupled Electron Transfer/Proton Transfer
in Cytochrome c Oxidase 
Dana B. Moore and Todd J. Martínez

2525-2525 
The Structure of Water in Crystalline Aluminophosphates:
Isolated Water and Intermolecular Clusters Probed by Raman
Spectroscopy, NMR and Structural Modeling Peter-Paul
Knops-Gerrits, Helge Toufar, Xiao-Yuan Li, Piet. Grobet, Robert
A. Schoonheydt, Pierre A. Jacobs, and William A. Goddard III