Linear response theory for the polarizable continuum model

Linear response theory for the polarizable continuum model

We present the extension of the linear response formalism to the polarizable continuum model (PCM) used to study solvent effects on molecular electronic structures and properties. The most relevant formal aspects of the theory are discussed and numerical applications at the random phase approximatio...

Ausführliche Beschreibung

Gespeichert in:
Bibliographische Detailangaben
Veröffentlicht in:The Journal of chemical physics 1999-05, Vol.110 (20), p.9877-9886
Hauptverfasser: Cammi, Roberto, Mennucci, Benedetta
Format: Artikel
Sprache:eng
Online-Zugang:Volltext
Tags: Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
container_end_page 9886
container_issue 20
container_start_page 9877
container_title The Journal of chemical physics
container_volume 110
creator Cammi, Roberto
Mennucci, Benedetta
description We present the extension of the linear response formalism to the polarizable continuum model (PCM) used to study solvent effects on molecular electronic structures and properties. The most relevant formal aspects of the theory are discussed and numerical applications at the random phase approximation (RPA-PCM) level for the calculation of static and dynamic polarizabilities and magnetic shielding tensors, are also presented. In particular, the nuclear magnetic shielding tensors are obtained by a generalization of the localized orbital/local origin (LORG) approach.
doi_str_mv 10.1063/1.478861
format Article
fullrecord <record><control><sourceid>crossref</sourceid><recordid>TN_cdi_crossref_primary_10_1063_1_478861</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>10_1063_1_478861</sourcerecordid><originalsourceid>FETCH-LOGICAL-c363t-767d1d675a3a63ff2ecb6984b763914c808f74b985f5bae8a29c4b320c6fda833</originalsourceid><addsrcrecordid>eNotj81KxDAYRYMoWEfBR8jSTcfva9L8uJPBPyi40XVI0gQrbVOSzmJ8eh3G1bmrwz2E3CJsEQS7xy2XSgk8IxWC0rUUGs5JBdBgrQWIS3JVyjcAoGx4RR66YQ420xzKkuYS6PoVUj7QmPJx0iWNNg8_1o2B-jSvw7zfT3RKfRivyUW0Ywk3_9yQz-enj91r3b2_vO0eu9ozwda_A7LHXsjWMitYjE3wTmjFnRRMI_cKVJTcadXG1tmgbKM9d6wBL2JvFWMbcnfy-pxKySGaJQ-TzQeDYI7NBs2pmf0CzzRI8A</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype></control><display><type>article</type><title>Linear response theory for the polarizable continuum model</title><source>AIP Journals Complete</source><source>AIP Digital Archive</source><creator>Cammi, Roberto ; Mennucci, Benedetta</creator><creatorcontrib>Cammi, Roberto ; Mennucci, Benedetta</creatorcontrib><description>We present the extension of the linear response formalism to the polarizable continuum model (PCM) used to study solvent effects on molecular electronic structures and properties. The most relevant formal aspects of the theory are discussed and numerical applications at the random phase approximation (RPA-PCM) level for the calculation of static and dynamic polarizabilities and magnetic shielding tensors, are also presented. In particular, the nuclear magnetic shielding tensors are obtained by a generalization of the localized orbital/local origin (LORG) approach.</description><identifier>ISSN: 0021-9606</identifier><identifier>EISSN: 1089-7690</identifier><identifier>DOI: 10.1063/1.478861</identifier><language>eng</language><ispartof>The Journal of chemical physics, 1999-05, Vol.110 (20), p.9877-9886</ispartof><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c363t-767d1d675a3a63ff2ecb6984b763914c808f74b985f5bae8a29c4b320c6fda833</citedby><cites>FETCH-LOGICAL-c363t-767d1d675a3a63ff2ecb6984b763914c808f74b985f5bae8a29c4b320c6fda833</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,780,784,27924,27925</link.rule.ids></links><search><creatorcontrib>Cammi, Roberto</creatorcontrib><creatorcontrib>Mennucci, Benedetta</creatorcontrib><title>Linear response theory for the polarizable continuum model</title><title>The Journal of chemical physics</title><description>We present the extension of the linear response formalism to the polarizable continuum model (PCM) used to study solvent effects on molecular electronic structures and properties. The most relevant formal aspects of the theory are discussed and numerical applications at the random phase approximation (RPA-PCM) level for the calculation of static and dynamic polarizabilities and magnetic shielding tensors, are also presented. In particular, the nuclear magnetic shielding tensors are obtained by a generalization of the localized orbital/local origin (LORG) approach.</description><issn>0021-9606</issn><issn>1089-7690</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>1999</creationdate><recordtype>article</recordtype><recordid>eNotj81KxDAYRYMoWEfBR8jSTcfva9L8uJPBPyi40XVI0gQrbVOSzmJ8eh3G1bmrwz2E3CJsEQS7xy2XSgk8IxWC0rUUGs5JBdBgrQWIS3JVyjcAoGx4RR66YQ420xzKkuYS6PoVUj7QmPJx0iWNNg8_1o2B-jSvw7zfT3RKfRivyUW0Ywk3_9yQz-enj91r3b2_vO0eu9ozwda_A7LHXsjWMitYjE3wTmjFnRRMI_cKVJTcadXG1tmgbKM9d6wBL2JvFWMbcnfy-pxKySGaJQ-TzQeDYI7NBs2pmf0CzzRI8A</recordid><startdate>19990522</startdate><enddate>19990522</enddate><creator>Cammi, Roberto</creator><creator>Mennucci, Benedetta</creator><scope>AAYXX</scope><scope>CITATION</scope></search><sort><creationdate>19990522</creationdate><title>Linear response theory for the polarizable continuum model</title><author>Cammi, Roberto ; Mennucci, Benedetta</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c363t-767d1d675a3a63ff2ecb6984b763914c808f74b985f5bae8a29c4b320c6fda833</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>1999</creationdate><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Cammi, Roberto</creatorcontrib><creatorcontrib>Mennucci, Benedetta</creatorcontrib><collection>CrossRef</collection><jtitle>The Journal of chemical physics</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Cammi, Roberto</au><au>Mennucci, Benedetta</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Linear response theory for the polarizable continuum model</atitle><jtitle>The Journal of chemical physics</jtitle><date>1999-05-22</date><risdate>1999</risdate><volume>110</volume><issue>20</issue><spage>9877</spage><epage>9886</epage><pages>9877-9886</pages><issn>0021-9606</issn><eissn>1089-7690</eissn><abstract>We present the extension of the linear response formalism to the polarizable continuum model (PCM) used to study solvent effects on molecular electronic structures and properties. The most relevant formal aspects of the theory are discussed and numerical applications at the random phase approximation (RPA-PCM) level for the calculation of static and dynamic polarizabilities and magnetic shielding tensors, are also presented. In particular, the nuclear magnetic shielding tensors are obtained by a generalization of the localized orbital/local origin (LORG) approach.</abstract><doi>10.1063/1.478861</doi><tpages>10</tpages></addata></record>
fulltext fulltext
identifier ISSN: 0021-9606
ispartof The Journal of chemical physics, 1999-05, Vol.110 (20), p.9877-9886
issn 0021-9606
1089-7690
language eng
recordid cdi_crossref_primary_10_1063_1_478861
source AIP Journals Complete; AIP Digital Archive
title Linear response theory for the polarizable continuum model
url https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2024-12-25T20%3A50%3A38IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-crossref&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=Linear%20response%20theory%20for%20the%20polarizable%20continuum%20model&rft.jtitle=The%20Journal%20of%20chemical%20physics&rft.au=Cammi,%20Roberto&rft.date=1999-05-22&rft.volume=110&rft.issue=20&rft.spage=9877&rft.epage=9886&rft.pages=9877-9886&rft.issn=0021-9606&rft.eissn=1089-7690&rft_id=info:doi/10.1063/1.478861&rft_dat=%3Ccrossref%3E10_1063_1_478861%3C/crossref%3E%3Curl%3E%3C/url%3E&disable_directlink=true&sfx.directlink=off&sfx.report_link=0&rft_id=info:oai/&rft_id=info:pmid/&rfr_iscdi=true