Abstracts of the CTTC School 2016
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Carlos Cárdenas
Universidad de Chile
Summary
Eduard Matito
Universidad País Vasco
Summary
Andreas Savin
Univ. Pierre et Marie Curie
Summary
Cyrus Umrigar
Cornell Univ.
Summary
Development
Paul Ayers
McMaster Univ.
Summary
José Luis Gazquez
UNAM-Iztapalapa
Summary
Peter Gill
Austr. Nat. Univ.
Summary
Miquel Huix
Université Aix-Marseille
Summary
Materials
Perla Balbuena
Texas A&M University
Summary
Varinia Bernales
Minesotta U.
Summary
Juan Peralta
Central Michigan Univ.
Summary
Jorge Seminario
Texas A&M University
Summary
Chemical Bonding
Marco García-Revilla
Univ. Guanajuato
Summary
Ángel Martín Pendás
Universidad de Oviedo. Spain.
<bf> A real space perspective of how energy and electrons distribute in molecules: Interacting quantum atoms and electron distribution functions </bf>
The topological approach to chemical bonding in real space, or Quantum
Chemical Topology (QCT) has now come of age. Its best known flavor, the
Quantum Theory of Atoms in Molecules (QTAIM) [1] has been extremely
successful, providing an orbital invariant theory of chemical bonding problems
based on an observable, the electron density, amenable to experimental
determination. In this course we will consider the basics
of QCT as well as two development that expands its scope and predictive power:
the Interacting Quantum Atoms (IQA) [2-3] approach, which provides an exact
energetic decomposition within the QTAIM valid at general geometries, and the
electron distribution functions (EDF).
[1] R. F. W. Bader, Atoms in Molecules , Oxford University Press., Oxford (1990). [2] A. Martín Pendás, M. A. Blanco, and E. Francisco. J. Chem. Phys. 2004, 120, 4581; J. Comput. Chem. 2005, 26, 344; J. Chem. Theory Comput. 2005, 1, 1096; J. Comput. Chem. 2007, 28, 16;. A. Martín Pendás, M. A. Blanco, and E. Francisco. J. Chem. Phys. 2006, 125. 184112 A. Martín Pendás, M. A. Blanco, and E. Francisco. J. Comput. Chem. 2009, 30, 98; D. Tiana et al. J. Chem. Theory Comput. 2010, 6, 1064; D. Tiana et. al. Phys. Chem. Chem. Phys. 2011, 13, 5068. [3] A. Martín Pendás, E. Francisco, M. A. Blanco, and Carlo Gatti. Chem. Eur. J. 13, 9362 (2007). [4] E. Francisco, A. Martín Pendás, M. A. Blanco. J. Chem. Phys. 126, 094102 (2007); E. Francisco, M. A. Blanco , A. Martín Pendás. Comp. Phys. Commun. 178, 621 (2008); A. Martín Pendás, E. Francisco, M. A. Blanco, Phys. Chem. Chem. Phys. 9, 1087 (2007).
Summary
Eloy Ramos-Cordoba
Berkeley Univ.
Summary
Pedro Salvador
Universitat de Girona
Summary