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Author: carlos gonzalez
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1. 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

2. 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

3. 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

4. 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
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=831927

5. Ab Initio Study of the Intermolecular Interactions in Small Benzene Clusters: The Equilibrium Structures of Trimer, Tetramer, and Pentamer
Published: 3/15/2001
Authors: Carlos A Gonzalez, E C Lim
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=906692

6. 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 ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=831915

7. 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

8. 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

9. 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

10. 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
Published: 9/1/2000
Authors: F Louis, Carlos A Gonzalez, Robert Elliott Huie, Michael John Kurylo III
Abstract: 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 stat ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=831565



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