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Search Publications by: Carlos A. Gonzalez (Fed)

Displaying 51 - 75 of 100

Ab Initio Study of the Oxidation Reaction of CO by ClO Radicals

November 1, 2003

Author(s)

F Louis, Carlos A. Gonzalez, J P. Sawerysyn

The oxidation of carbon monoxide by ClO radicals was studied by ab initio molecular orbital theory calculations. Geometry optimizations and vibrational frequencies were computed using two methods: Moller-Plesset second-order perturbation theory (MP2), and

Evaluation of the Hartree-Fock Dispersion (HFD) Model as Practical Tool for Probing Intermolecular Potentials of Small Aromatic Clusters: Comparison of the HFD and MP2 Intermolecular Potentials

November 1, 2003

Author(s)

Carlos A. Gonzalez, E C. Lim

The performance of the Hartree-Fock dispersion (HFD) model for aromatic clusters has been evaluated by comparing the HFD/6-31G intermolecular potentials with the MP2/6-31G potentials for dimers of four aromatic hydrocarbons (benzene, naphthalene

Chlorination Chemistry 4. Ab Initio Study of the Addition, Metathesis, and Isomerization Channels Governing the Reaction of Chlorine Atom with Propargyl Chloride

June 1, 2002

Author(s)

Jeffrey W. Hudgens, Carlos A. Gonzalez

Highly correlated ab initio molecular orbital calculations have been used to map out the potential energy surface corresponding to the reaction of Cl + propargyl chloride (C 3H 3Cl) in the gas phase. Nine transition state structures governing the mechanism

Chlorination Chemistry. 3. Ab Initio Study of the Reaction of Chlorine Atom with Allene

February 2, 2002

Author(s)

Jeffrey W. Hudgens, Carlos A. Gonzalez

Highly correlated ab initio molecular orbital calculations have been used to map out the potential energy surface of the Cl + allene reaction in the gas phase. Seven transition state structures governing the mechanism of the title reaction were computed at

General Expression for the Effective Mass in the One-Dimensional Treatment of Tunneling Corrections

December 1, 2001

Author(s)

Carlos A. Gonzalez, Thomas C. Allison, F Louis

A simple and general formalism for the claculation of the effective mass necessary for the computation of tunneling corrections by simple one-dimensional models is presented. It is shown that this formalism does not require a priory assumptions regarding

Hartree-Fock Dispersion Probe of the Equilibrium Structures of Small Microclusters of Benzene and Naphthalene: Comparison with Second-Order Moeller-Plesset Geometries

November 1, 2001

Author(s)

Carlos A. Gonzalez, Thomas C. Allison, E C. Lim

The equilibrium structures of small microclusters of benezene were computed by a simple Hartree-Fock-dispersion (HFD) model, in which an ab initio SCF calculation is supplemented by an empirical expression for the dispersion energy. The minimum energy

Atomic orbital participation on a chemical bond through a binding energy partitioning scheme

August 6, 2001

Author(s)

F. Ruette, Carlos A. Gonzalez, M. Sanchez

Reaction Kinetics in Ionic Liquids: Pulse Radiolysis Studies of 1-Butyl-3-Methylimidazolium Salts

August 1, 2001

Author(s)

D Behar, Carlos A. Gonzalez, Pedatsur Neta

Radiolysis of liquid 1-butyl-3-methylimidazolium (BMI +) salts leads to formation of several species with similar absorption spectra. To identify and characterize these species, experiments were carried out with BMI + in solution under various conditions

Computational Study of the Reactions of Methane with XO Radicals (X = F, Cl, or Br): Implications in Combustion Chemistry

May 1, 2001

Author(s)

F Louis, Thomas C. Allison, Carlos A. Gonzalez, J P. Sawerysyn

Theoretical calculations were carried out on the H-atom abstraction reaction from methane by XO (X = F, Cl or Br) radicals attack. Geometry optimizations and vibrational frequency calculations were performed using three methods: Moller-Plesset second-order

Growth and Characterization of Large Area Cu(In, Ga) Se 2 Films

May 1, 2001

Author(s)

A M. Hermann, Carlos A. Gonzalez, P A. Ramakrishnan, Davor Balzar, C H. Marshall, J N. Hilfiker, T Tiwald

Large area thin films of Cu(In,Ga)Se 2 (CIGS) were grown by sequential sputtering. Photovoltaic cells have been fabricated using these films and the performance bias been characterized. The effect of annealing conditions (temperature and duration) of the

Ab Initio Study of the Intermolecular Interactions in Small Benzene Clusters: The Equilibrium Structures of Trimer, Tetramer, and Pentamer

March 15, 2001

Author(s)

Carlos A. Gonzalez, E C. Lim

Fundamental properties of parametric functionals in quantum chemistry

March 12, 2001

Author(s)

F. Ruette, Carlos A. Gonzalez, A. Octavio

An ab Initio Study of the Kinetics of the Reactions of Halomethanes with the Hydroxyl Radical. 3. Kinetic Parameters Predictions for the Potential Halon Replacements CH 2 FBr, CHFBr 2 , CHFClBr, CHCl 2 Br, and CHClBr 2

March 1, 2001

Author(s)

F Louis, Carlos A. Gonzalez, Robert E. Huie, Michael J. Kurylo III