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Search Publications by

Carlos A. Gonzalez (Fed)

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Displaying 26 - 50 of 50

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

November 1, 2003
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

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

May 1, 2001
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)Se2 (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

Quantum Chemistry

March 1, 2001
Carlos A. Gonzalez
In this short essay, the current status of quantum chemistry as well as the future challenges this discipline have to face in order to become a useful tool in the investigation of large-scale chemical problems is presented.

An Ab Initio Study of the Kinetics of the Reactions of Halomethanes With the Hydroxyl Radical. 2. A Comparison Between Theoretical and Experimental Values of the Kinetic Parameters for 12 Partially Halogenated Methanes

September 1, 2000
F Louis, Carlos A. Gonzalez, Robert E. Huie, Michael J. Kurylo III
Ab initio calculations have been performed for the H-atom abstraction reactions from a series of halogenated methanes by the hydroxyl radical. Geometry optimization and vibrational frequency calculations were performed for reactants, transition states and

Rearrangement of Perfluorocyclobutyne

November 1, 1999
K B. Wiberg, M Marquez, Carlos A. Gonzalez
The energies of cyclobutyne, perfluorocyclobutyne and related compounds have been calculated at levels from MP2/6-31G* through QCISD(T)/6-311+G*, and also at B3LYP and B3PW91/6-311+G*. The relative energies found with the larger basis sets are quite