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Information theoretic properties from the quantum theory of atoms in molecules
Chemical Physics Letters, 2011Abstract Information theoretic atomic properties within the quantum theory of atoms in molecules (QTAIM) are discussed. The fate of the dimensions of the electron density inserted into the logarithm of Shannon’s entropy is examined. It is shown that referencing the atomic missing information function to the corresponding uniform electron gas captures
Chérif F. Matta +2 more
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International Journal of Quantum Chemistry, 2008
AbstractAtomic multipoles from the Quantum Theory of Atoms in Molecules (QTAIM), up to quadrupoles, and CHELPG charges are employed in the description of electrostatic properties of some small linear molecules: H2, HF, HCl, HBr, HCN, HNC, and CO. A proton is placed on the molecular axis in distances within the range 3–8 Å from the terminal atoms.
Eduardo F. F. Rodrigues +2 more
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AbstractAtomic multipoles from the Quantum Theory of Atoms in Molecules (QTAIM), up to quadrupoles, and CHELPG charges are employed in the description of electrostatic properties of some small linear molecules: H2, HF, HCl, HBr, HCN, HNC, and CO. A proton is placed on the molecular axis in distances within the range 3–8 Å from the terminal atoms.
Eduardo F. F. Rodrigues +2 more
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Quantum-Mechanical Theory of Atoms in Molecules: A Relativistic Formulation
2001Analysis of chemical and physical phenomena often calls for partitioning of electronic properties into contributions from atoms, bonds, and molecular fragments [1]. Such a partitioning requires a theoretical prescription for discerning atoms in molecules (AIMs) that is not provided by the conventional formulation of quantum mechanics. However, AIMs can
Jerzy Cioslowski, Jacek Karwowski
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Unraveling charge transfer processes with the quantum theory of atoms-in-molecules
Theoretical Chemistry Accounts, 2016In this paper, we intend to show how the quantum theory of atoms-in-molecules can be universally used to investigate charge (electronic or protonic) transfers occurring either at the ground or excited states. Indeed, this theory based on the electron density will be shown to provide useful tools to evaluate not only charge transfer amounts and ...
Tognetti, Vincent, Joubert, Laurent
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Revisiting the variational nature of the quantum theory of atoms in molecules
Chemical Physics Letters, 2006Abstract A simplified derivation of the variational nature of the real space basins used in the quantum theory of atoms in molecules (QTAM) is presented. We focus on pointing out the non-standard characteristics of the variational problem that is solved, and on clarifying some points that tend to be misinterpreted.
A. Martín Pendás +2 more
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Quantum Theory of Atoms in Molecules–Dalton Revisited
1981Publisher Summary This chapter deals with the quantum mechanical definition of the average properties of an atom. It is demonstrated that the topological property that defines the atom determines the definition of its average properties. It reviews only the basic topological properties of a charge distribution in this chapter.
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Exploring Basic Chemical Concepts with the Quantum Theory of Atoms in Molecules
ChemInform, 2007AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.
Ricardo A. Mosquera +4 more
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The two-component quantum theory of atoms in molecules (TC-QTAIM): foundations
Theoretical Chemistry Accounts, 2012The foundations of the two-component quantum theory of atoms in molecules (TC-QTAIM) are addressed in this contribution. In this regard, the theory is presented in an axiomatic manner and the main theorems describing regional properties of atoms in molecules are considered in detail.
Mohammad Goli, Shant Shahbazian
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The quantum theory of atoms in positronic molecules: The subsystem variational procedure
International Journal of Quantum Chemistry, 2010AbstractThis contribution deals with the subsystem variational procedure within the context of the quantum theory of atoms in positronic molecules (QTAIPM). Before introducing the subsystem energy functional termed as joint subsystem energy functional, a novel notation and the combination strategy are disclosed in detail by restating the positronic ...
Farnaz Heidar Zadeh, Shant Shahbazian
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Toward a fuzzy atom view within the context of the quantum theory of atoms in molecules: quasi-atoms
Theoretical Chemistry Accounts, 2010The notion of quasi-atoms is introduced within the context of the quantum theory of atoms in molecules. Being a subset of the quantum divided basins that were introduced previously, quasi-atoms are the quantum subsystems that are practically indistinguishable from the topological atoms; thus, revealing the continuous evolution of quantum divided basins
Farnaz Heidar Zadeh, Shant Shahbazian
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