Results 171 to 180 of about 39,054 (213)
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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 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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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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Two‐electron integrations in the Quantum Theory of Atoms in Molecules with correlated wave functions
Journal of Computational Chemistry, 2005AbstractA recent method proposed to compute two‐electron integrals over arbitrary regions of space [Martín Pendás, A. et al., J Chem Phys 2004, 120, 4581] is extended to deal with correlated wave functions. To that end, we use a monadic factorization of the second‐order reduced density matrix originally proposed by E. R.
Ángel Martín Pendás +2 more
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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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Quantum theory of electromagnetic fields interacting with atoms and molecules
Physics Reports, 1973Abstract This paper reviews the recent achievements in nonrelativistic quantum electrodynamics, especially nonlinear and coherent phenomena. The general properties of coupled radiation and matter are presented within simple models in section 1. The following sections treat in some detail three main aspects of the system and can be read independently ...
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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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Relativistic Quantum Theory of Atoms and Molecules: Theory and Computation
Physics Today, 2008Relativity in atomic and molecular physics.- Relativity in atomic and molecular physics.- Foundations.- Relativistic wave equations for free particles.- The Dirac Equation.- Quantum electrodynamics.- Computational atomic and molecular structure.- Analysis and approximation of Dirac Hamiltonians.- Complex atoms.- Computation of atomic structures ...
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Quantum Theory of Atoms and Molecules
Annual Review of Physical Chemistry, 1967A Golebiewski, H S Taylor
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Quantum Theory of Atoms and Molecules
Annual Review of Physical Chemistry, 1964Oktay Sinanoglu, D. Fu-tai Tuan
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