Features of chemical bonds based on the overlap polarizabilities: diatomic and solid-state systems with the frozen-density embedding approach-Reference-Cited by-同舟云学术

Features of chemical bonds based on the overlap polarizabilities: diatomic and solid-state systems with the frozen-density embedding approach

Published:2015 Issue:12 Volume:17 Page:7731-7742
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Moura Jr. Renaldo T.¹²³⁴,Duarte Gian C. S.¹²³⁴,da Silva Thiago E.¹²³⁴,Malta Oscar L.¹²³⁴,Longo Ricardo L.¹²³⁴

Affiliation:

1. Departamento de Química Fundamental

2. Universidade Federal de Pernambuco

3. Recife-PE

4. Brazil

Abstract

The chemical bond overlap properties and their implications to covalency and several spectroscopies were obtained for NaY (Y = F, Cl, Br), MX (M = Ca, Mg and X = O, S, Se), Li, Na, and Mg diatomics and in the solid-state by a DFT embedding approach.

Funder

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior

Conselho Nacional de Desenvolvimento Científico e Tecnológico

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2015/CP/C4CP05283H

Reference42 articles.

1. THE ATOM AND THE MOLECULE.

2. THE ARRANGEMENT OF ELECTRONS IN ATOMS AND MOLECULES.

3. Wechselwirkung neutraler Atome und hom�opolare Bindung nach der Quantenmechanik

4. Quantum Chemistry: Classic Scientific Papers, ed. H. Hettema, World Scientific, Singapore, 2000

5. Covalent Bonding: The Fundamental Role of the Kinetic Energy

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