Binding energies of first row diatomics in the light of the interacting quantum atoms approach

Pendas  AM; Francisco  E; Blanco  MA

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Binding energies of first row diatomics in the light of the interacting quantum atoms approach

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Binding energies of first row diatomics are revisited within the interacting quantum atoms ( IQA) approach. This is a formalism in chemical bonding theory based upon the quantum theory of atoms in molecules. It is characterized by the preservation of the energetic identity of atoms within molecules. Quantum mechanically computed binding energies are recovered in IQA as a sum of small atomic deformation energies and large pairwise interaction terms. We show how this partition responds faithfully to chemical intuition, and how the different evolution of deformations and interactions accounts in a unified manner for the subtle variations of the binding energy of these molecules.

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2006年第47期|12864-12869|共6页
作者
Pendas AM; Francisco E; Blanco MA;
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作者单位

Univ Oviedo, Fac Quim, Dept Quim Fis & Analit, E-33006 Oviedo, Spain;

hysics.unige.ch;

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原文格式 PDF
正文语种英语
中图分类物理化学（理论化学）、化学物理学;
关键词
DENSITY-FUNCTIONAL THEORY; DONOR-ACCEPTOR COMPLEXES; TRANSITION-STATE METHOD; HALOGEN MOLECULES; 2-ELECTRON INTEGRATIONS; DECOMPOSITION SCHEME; WAVE-FUNCTIONS; BOND ENERGIES; PAIR; STRENGTH;

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2. Floating Spherical Gaussian Orbital Model of Molecular Structure. IX. Diatomic Molecules of Firsthyphen;Row and Secondhyphen;Row Atoms [J] . San Y. Chu, Arthur A. Frost journal of chemical physics . 1971,第2期

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3. Quantum mechanical theory of translationhyphen;internal mode energy transfer in collisions of atoms with diatomic systems [J] . Gy. Csanak, H. S. Taylor, E. Ficocelli Varracchio journal of chemical physics . 1974,第1期

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Binding energies of first row diatomics in the light of the interacting quantum atoms approach

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