Analysis of chemical bonding by means of reduced density matrices

The modern Theory of Chemical Bonding may be well understood as the study of reduced density matrices (RDMs) in real space regions to get new insights of the chemical bond. Although, much work has been widely used to understand chemical bonding from one-electron density, include correlation effects...

Full description

Bibliographic Details
Author: Álvarez Boto, Roberto|||0000-0002-8012-1499
Format: master thesis
Publication Date:2013
Country:España
Institution:Universidad de Oviedo (UNIOVI)
Repository:RUO. Repositorio Institucional de la Universidad de Oviedo
Language:English
OAI Identifier:oai:digibuo.uniovi.es:10651/18201
Online Access:http://hdl.handle.net/10651/18201
Access Level:Open access
Keyword:Chemical bonding, Reduced density matrices, Quantum Chemical Topology, Cumulant densities, Noncovalent interactions, NCI
id ES_1a6f5370dbcaba4fa8a113e0d1a84913
oai_identifier_str oai:digibuo.uniovi.es:10651/18201
network_acronym_str ES
network_name_str España
repository_id_str
spelling Analysis of chemical bonding by means of reduced density matricesAnálisis del enlace químico mediante matrices densidad reducidasÁlvarez Boto, Roberto|||0000-0002-8012-1499Chemical bonding, Reduced density matrices, Quantum Chemical Topology, Cumulant densities, Noncovalent interactions, NCIThe modern Theory of Chemical Bonding may be well understood as the study of reduced density matrices (RDMs) in real space regions to get new insights of the chemical bond. Although, much work has been widely used to understand chemical bonding from one-electron density, include correlation effects requires the access to higher order densities. Based on the cumulant expansion of the RDMs, a set of bonding indices which may decomposed into one-electron component may be defined. Each component is partnered with a one-electron function(natural adaptive orbital, NAdO). Additionally to correlation effects, the renewed interest on long-range interactions, has moved chemists to developed new tools for understanding these interaction. NCI analysis has been arose as one of the most accepted index for exploring noncovalent interactions. Recently, it was shown that ionic interactions may be grasp by NCI index, but not much work has been carried out to understand the behavior of NCI in covalent bonds. In the present work, a comparative NAdOs and NCI analysis of the a set of small molecules has been carried out. As example of long range interaction, we examined the validity of the NCI index to analysis the bonding in a self assembly monolayer (SAM) of octylamine.Martín Pendás, Ángel20132013-07-26master thesishttp://purl.org/coar/resource_type/c_bdccNAhttp://purl.org/coar/version/c_be7fb7dd8ff6fe43info:eu-repo/semantics/masterThesishttp://hdl.handle.net/10651/18201reponame:RUO. Repositorio Institucional de la Universidad de Oviedoinstname:Universidad de Oviedo (UNIOVI)Inglésengopen accesshttp://purl.org/coar/access_right/c_abf2Atribución-NoComercial-SinDerivadas 3.0 Españahttp://creativecommons.org/licenses/by-nc-nd/3.0/es/info:eu-repo/semantics/openAccessoai:digibuo.uniovi.es:10651/182012026-06-07T06:38:51Z
dc.title.none.fl_str_mv Analysis of chemical bonding by means of reduced density matrices
Análisis del enlace químico mediante matrices densidad reducidas
title Analysis of chemical bonding by means of reduced density matrices
spellingShingle Analysis of chemical bonding by means of reduced density matrices
Álvarez Boto, Roberto|||0000-0002-8012-1499
Chemical bonding, Reduced density matrices, Quantum Chemical Topology, Cumulant densities, Noncovalent interactions, NCI
title_short Analysis of chemical bonding by means of reduced density matrices
title_full Analysis of chemical bonding by means of reduced density matrices
title_fullStr Analysis of chemical bonding by means of reduced density matrices
title_full_unstemmed Analysis of chemical bonding by means of reduced density matrices
title_sort Analysis of chemical bonding by means of reduced density matrices
dc.creator.none.fl_str_mv Álvarez Boto, Roberto|||0000-0002-8012-1499
author Álvarez Boto, Roberto|||0000-0002-8012-1499
author_facet Álvarez Boto, Roberto|||0000-0002-8012-1499
author_role author
dc.contributor.none.fl_str_mv Martín Pendás, Ángel
dc.subject.none.fl_str_mv Chemical bonding, Reduced density matrices, Quantum Chemical Topology, Cumulant densities, Noncovalent interactions, NCI
topic Chemical bonding, Reduced density matrices, Quantum Chemical Topology, Cumulant densities, Noncovalent interactions, NCI
description The modern Theory of Chemical Bonding may be well understood as the study of reduced density matrices (RDMs) in real space regions to get new insights of the chemical bond. Although, much work has been widely used to understand chemical bonding from one-electron density, include correlation effects requires the access to higher order densities. Based on the cumulant expansion of the RDMs, a set of bonding indices which may decomposed into one-electron component may be defined. Each component is partnered with a one-electron function(natural adaptive orbital, NAdO). Additionally to correlation effects, the renewed interest on long-range interactions, has moved chemists to developed new tools for understanding these interaction. NCI analysis has been arose as one of the most accepted index for exploring noncovalent interactions. Recently, it was shown that ionic interactions may be grasp by NCI index, but not much work has been carried out to understand the behavior of NCI in covalent bonds. In the present work, a comparative NAdOs and NCI analysis of the a set of small molecules has been carried out. As example of long range interaction, we examined the validity of the NCI index to analysis the bonding in a self assembly monolayer (SAM) of octylamine.
publishDate 2013
dc.date.none.fl_str_mv 2013
2013-07-26
dc.type.none.fl_str_mv master thesis
http://purl.org/coar/resource_type/c_bdcc
NA
http://purl.org/coar/version/c_be7fb7dd8ff6fe43
dc.type.openaire.fl_str_mv info:eu-repo/semantics/masterThesis
format masterThesis
dc.identifier.none.fl_str_mv http://hdl.handle.net/10651/18201
url http://hdl.handle.net/10651/18201
dc.language.none.fl_str_mv Inglés
eng
language_invalid_str_mv Inglés
language eng
dc.rights.none.fl_str_mv open access
http://purl.org/coar/access_right/c_abf2
Atribución-NoComercial-SinDerivadas 3.0 España
http://creativecommons.org/licenses/by-nc-nd/3.0/es/
dc.rights.openaire.fl_str_mv info:eu-repo/semantics/openAccess
rights_invalid_str_mv open access
http://purl.org/coar/access_right/c_abf2
Atribución-NoComercial-SinDerivadas 3.0 España
http://creativecommons.org/licenses/by-nc-nd/3.0/es/
eu_rights_str_mv openAccess
dc.source.none.fl_str_mv reponame:RUO. Repositorio Institucional de la Universidad de Oviedo
instname:Universidad de Oviedo (UNIOVI)
instname_str Universidad de Oviedo (UNIOVI)
reponame_str RUO. Repositorio Institucional de la Universidad de Oviedo
collection RUO. Repositorio Institucional de la Universidad de Oviedo
repository.name.fl_str_mv
repository.mail.fl_str_mv
_version_ 1869404106015113216
score 15,300719

Similar Items