Journal of Physical Chemistry, 2003, V 107, N 23, 12 June

LETTERS

Hyperthermal Reactions of O(3P) with Alkanes:
Observations of Novel Reaction Pathways in
Crossed-Beams and Theoretical Studies
Donna J. Garton, Timothy K. Minton, 
Diego Troya, Ronald Pascual, and George C. Schatz
pp 4583 - 4587; 

Molecular Origin of the Recognition of Chiral Odorant
by Chiral Lipid: Interaction of Dipalmitoyl
Phosphatidyl Choline and Carvone
Nilashis Nandi
pp 4588 - 4591; 


ARTICLES

DYNAMICS AND RELAXATION

Bichromophoric Interactions and Time-Dependent Excited
State Mixing in Pyrene Derivatives. A Femtosecond
Broad-Band Pump-Probe Study
M. Raytchev, E. Pandurski, I. Buchvarov,
C. Modrakowski, and T. Fiebig
pp 4592 - 4600; 

SPECTROSCOPY, GASEOUS CLUSTERS, AND MOLECULAR BEAMS

Mass-Analyzed Threshold Ionization Spectra of
C6H6+ and C6D6+ Obtained via the 3B1u Triplet State
Andrew B. Burrill, Jia T. Zhou, and Philip M. Johnson
pp 4601 - 4606;

Effect of the Methyl Internal Rotation Barrier
Height on CH-Stretching Overtone Spectra
Zimei Rong, Daryl L. Howard, and Henrik G. Kjaergaard
pp 4607 - 4611; (

Probing the Electronic Structure of the Di-Iron Subsite
of [Fe]-Hydrogenase: A Photoelectron Spectroscopic
Study of Fe(I)-Fe(I) Model Complexes
Xin Yang, Mathieu Razavet, Xue-Bin Wang, 
Christopher J. Pickett, and Lai-Sheng Wang
pp 4612 - 4618; 

KINETICS; ATMOSPHERIC AND ENVIRONMENTAL PHYSICAL CHEMISTRY

Cation-  Interactions in the Gas Phase Methylation of  ,  -Diphenylalkanes
Barbara Chiavarino, Maria E. Crestoni, Simonetta Fornarini, and Dietmar Kuck
pp 4619 - 4624; 

Determination of the Rate Constant for the NCO(X2  ) 
+ O(3P) Reaction at 292 K
Yide Gao and R. Glen Macdonald
pp 4625 - 4635; 

Determining the Thermal Diffusion Factor for 40Ar/36Ar in
Air To Aid Paleoreconstruction of Abrupt Climate Change
Alexi M. Grachev and Jeffrey P. Severinghaus
pp 4636 - 4642;

Wavelength-Dependent Photolysis of Glyoxal in the 290-420 nm Region
Yunqing Chen and Lei Zhu
pp 4643 - 4651; 

MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY

A Density Functional Theory Study on the Intramolecular
Proton Transfer in the Enzyme Carbonic Anhydrase
Hui Chen, Shuhua Li, and Yuansheng Jiang
pp 4652 - 4660; 

The Transoid, Ortho, and Gauche Conformers of Decamethyl-n-tetrasilane,
n-Si4Me10: Electronic Transitions in the Multistate Complete
Active Space Second-Order Perturbation Theory Description
Mari Carmen Piqueras, Rau"l Crespo, and Josef Michl
pp 4661 - 4668; 

Photophysical Properties of a Supramolecular Interlocked Conjugate
Andrew C. Benniston, Morven Davies, Anthony Harriman, and Craig Sams
pp 4669 - 4675; 

Theoretical Study of MgCn, MgCn+, MgCn- (n = 1-7) Open-Chain Clusters
Pilar Redondo, Carmen Barrientos, Alvaro Cimas, and Antonio Largo
pp 4676 - 4682; 

C-H···O Hydrogen Bond between N-Methyl Maleimide
and Dimethyl Sulfoxide: A Combined NMR and Ab Initio Study
Bing Wang, James F. Hinton, and Peter Pulay
pp 4683 - 4687;

Understanding the Effects of Concentration on the Solvation
Structure of Ca2+ in Aqueous Solution. I: The Perspective
on Local Structure from EXAFS and XANES
John L. Fulton, Steve M. Heald, Yaspal S. Badyal, and J. M. Simonson
pp 4688 - 4696; 

N,N-Dimethylthioformamide and N,N -Dimethylthiocarbamoyl
Chloride: Molecular Structure by Gas-Phase Electron Diffraction
and ab Initio Molecular Orbital and Density Functional Theory Calculations
Tore H. Johansen and Kolbj  rn Hagen
pp 4697 - 4706;

Random Sampling-High Dimensional Model Representation (RS-HDMR)
with Nonuniformly Distributed Variables: Application to an
Integrated Multimedia/Multipathway Exposure and Dose Model for Trichloroethylene
Sheng-Wei Wang, Panos G. Georgopoulos, Genyuan Li, and Herschel Rabitz
pp 4707 - 4716; 

Ab Initio Heat of Formation and Singlet-Triplet Splitting
for Cyanocarbene (HCCN) and Isocyanocarbene (HCNC)
Jacek Koput
pp 4717 - 4723;

Born-Oppenheimer Time-Dependent Systems:
Perturbative vs Nonperturbative Diabatization
Michael Baer
pp 4724 - 4730; 

Structure, Nature of Bonding, and Charge Distribution
in Hydridoborane Dications BHn2+ (n = 1-8)1a
Golam Rasul, Jacques F. Dias, Peter Rudolf Seidl, 
G. K. Surya Prakash, and George A. Olah
pp 4731 - 4734; 

Density Functional Theory Calculations of Nitrogen
Hyperfine and Quadrupole Coupling Constants
in Oxovanadium(IV) Complexes
Alexander C. Saladino and Sarah C. Larsen
pp 4735 - 4740;

A Simplified Gaussian-2 Scheme for Determining Electron
Affinities of Covalent Bonds. Application to the
Disulfide Bond RS-SR' (R, R' = H, CH3, C2H5)
Benoi^t Brai"da and Philippe C. Hiberty
pp 4741 - 4747; 

Substituent Effects on Scalar 2J(19F,19F) and 3J(19F,19F) NMR
Couplings: A Comparison of SOPPA and DFT Methods
Vero'nica Barone, Patricio F. Provasi, Juan E. Peralta,
James P. Snyder, Stephan P. A. Sauer, and Rube'n H. Contreras
pp 4748 - 4754; 

Chemical Bonding, Electron Affinity, and Ionization
Energies of the Homonuclear 3d Metal Dimers
Gennady L. Gutsev and Charles W. Bauschlicher, Jr.
pp 4755 - 4767; 

Structures and Energetics of Hn+ Clusters (n = 5-11)
Rita Prosmiti, Pablo Villarreal, and Gerardo Delgado-Barrio
pp 4768 - 4772;