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Author: carlos gonzalez

Displaying records 11 to 20 of 46 records.
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11. Rapid Fixation of Methylene Chloride By a Macrocyclic Amine
Published: 3/1/2005
Authors: J C Lee, Keith J Stanger, Bruce C Noll, Carlos A Gonzalez, M Marquez, Bradley D Smith
Abstract: A simple macrocyclic amine is alkylated by methylene chloride to give a quaternary ammonium chloride salt. When methylene chloride is the solvent, the reaction exhibits pseudo first order kinetics, and the reaction half-life at 25.0 C is 2.0 minutes ...

12. A Quasimolecular Approach to the Conductance of Molecule-Metal Junctions: Theory and Application to Voltage-Induced Conductance Switching
Published: 12/1/2004
Authors: Carlos A Gonzalez, Y Simon-Manso, J Batteas, M Marquez, M Ratner, V Mujica

13. Direct Combined ab Initio/Transition State Theory Study of the Kinetics of the Abstraction Reactions of Halogenated Methanes With Hydrogen Atoms
Published: 11/1/2004
Authors: F Louis, Carlos A Gonzalez, J P Sawerysyn

14. Electrostatics for Exploring the Nature of the Hydrogen Bonding in Poly-ethylene Oxide Hydration
Published: 2/1/2004
Authors: Y Aray, M Marquez, J Rodriguez, D Vega, Y Simon-Manso, S Coll, Carlos A Gonzalez, D A Weitz
Abstract: Poly-ethylene oxide (PEO) is a nonionic surfactant of great scientific and technological interest for a wide variety of applications, many of which depend upon the properties of the polymer in aqueous solution. [1] It is commonly used as lubricants, ...

15. Ab Initio Study of the Oxidation Reaction of CO by ClO Radicals
Published: 11/1/2003
Authors: F Louis, Carlos A Gonzalez, J P Sawerysyn
Abstract: 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 (MP ...

16. 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
Published: 11/1/2003
Authors: Carlos A Gonzalez, E C Lim
Abstract: 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, ant ...

17. Chlorination Chemistry 4. Ab Initio Study of the Addition, Metathesis, and Isomerization Channels Governing the Reaction of Chlorine Atom with Propargyl Chloride
Published: 6/1/2002
Authors: Jeffrey W Hudgens, Carlos A Gonzalez
Abstract: 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^d3^H^d3^Cl) in the gas phase. Nine transition state structures governing th ...

18. Chlorination Chemistry. 3. Ab Initio Study of the Reaction of Chlorine Atom with Allene
Published: 2/2/2002
Authors: Jeffrey W Hudgens, Carlos A Gonzalez
Abstract: 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 compu ...

19. General Expression for the Effective Mass in the One-Dimensional Treatment of Tunneling Corrections
Published: 12/1/2001
Authors: Carlos A Gonzalez, Thomas C Allison, F Louis
Abstract: 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 rega ...

20. Hartree-Fock Dispersion Probe of the Equilibrium Structures of Small Microclusters of Benzene and Naphthalene: Comparison with Second-Order Moeller-Plesset Geometries
Published: 11/1/2001
Authors: Carlos A Gonzalez, Thomas C Allison, E C Lim
Abstract: 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 ener ...

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