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Author: carlos gonzalez

Displaying records 31 to 40 of 46 records.
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31. An Ab initio-Based Screening Tool for the Atmospheric Lifetimes of Halon Replacements
Published: 5/1/2000
Authors: Robert Elliott Huie, F Louis, Carlos A Gonzalez, Michael John Kurylo III
Abstract: The abstraction of hydrogen atoms by hydroxyl radicals is the determining factor in the tropospheric lifetimes of most saturated organic compounds, including halogenated species containing one or more C-H bonds. The kinetics of these reactions has at ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=831646

32. A Quantum Chemistry Study of the van der Waals Dimers of Benzene, Naphthalene, and Anthracene: Crossed (D^d2d^) and Parallel-Displaced (C^d2h^) Dimers of Very Similar Energies in the Linear Polyacenes
Published: 4/1/2000
Authors: Carlos A Gonzalez, E C Lim
Abstract: A quantum chemistry study of the ground-state structures and binding energies of the van der Waals dimers of benzene, naphthalene, and anthracene has been made at the MP2/6-31G and MP2/6-31+G levels of theory. For naphthalene and anthracene, the cal ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=831579

33. An Ab Initio Study of the Kinetics of the Reactions of Halomethanes With the Hydroxyl Radical. 1. CH^d2^Br^d2^
Published: 4/1/2000
Authors: F Louis, Carlos A Gonzalez, Robert Elliott Huie, Michael John Kurylo III
Abstract: Ab initio calculations using the M ller-Plesset perturbation theory were carried out on the H-atom abstraction reaction from dibromomethane by hydroxyl radical attack. Geometry optimization and vibrational frequency calculations at the MP2 level were ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=831541

34. A Natural Orbital Diagnostic for Multiconfigurational Character in Correlated Wave Functions
Published: 12/1/1999
Authors: M S Gordon, M W Schmidt, G M Chaban, K R Glaesemann, W J. Stevens, Carlos A Gonzalez
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=100678

35. Rearrangement of Perfluorocyclobutyne
Published: 11/1/1999
Authors: K B Wiberg, M Marquez, Carlos A Gonzalez
Abstract: 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 quit ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=831570

36. The Injecting Energy at Molecule/Metal Interfaces: Implications for Conductance of Molecular Junctions From an Ab-Initio Molecular Description
Published: 10/1/1999
Authors: S Yaliraki, A. E. Roitberg, Carlos A Gonzalez, V Mujica, M Ratner
Abstract: To study the electronic transport of molecular wire circuits, we present a time-independent scattering formalism which includes an {\it ab-initio} description of the molecular electronic structure. This allows us to obtain the molecule-metal coupling ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=830108

37. A Natural Orbital Diagnostic for Multiconfigurational Character in Correlated Wavefunctions
Published: 3/1/1999
Authors: M S Gordon, M W Schmidt, G M Chaban, W J. Stevens, Carlos A Gonzalez
Abstract: The natural orbitals and their corresponding occupation numbers are constructed for several interesting problems to demonstrate that the existence of negative natural orbital occupation numbers for single reference correlation methods provides a simp ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=831506

38. Ab Initio and MM3 Studies of the Conformational Structures of Naphthalene Trimer: Comparison With Experiment
Published: 3/1/1999
Authors: Carlos A Gonzalez, E C Lim
Abstract: An ab initio study of the ground-state conformational geometries of the naphthalene trimer has been made at the MP2/6-31G and MP2/6-31+G//MP2/6-31G levels of theory. The lowest-energy structure was found to be the edge-to-face cyclic (C^d3h^) struct ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=831557

39. High Level Computational Study of the Stereoelectronic Effects of Substituents on Alkene Epoxidations with Peroxyformic Acid
Published: 9/1/1998
Authors: R D Bach, M N Glukhovtsev, Carlos A Gonzalez
Abstract: The epoxidations of propene and isobutene with peroxyformic acid proceed in a concerted way via Markovnikov-type slightly unsymmetrical transition structures where the differences in the bond distances between the double bond carbons and the spiro-ox ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=831502

40. Ab Initio Study of the Reactions Between a Series of Substituted Singlet Nitrenium Ions and Water
Published: Date unknown
Authors: A A Restrepo-Cossio, M Marquez, F Mari, Carlos A Gonzalez
Abstract: Highly correlated ab initio molecular orbital calculations have been used to study the energetics and mechanisms governing the reactions of a series of substituted singlet nitrenium ions (^u1^[R-N-H]^u+^, R=H, Cl, F, CN and Me) and water in gas phas ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=831515



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