Hyperpolarizabilities of the methanol molecule: A CCSD calculation including vibrational corrections

In this work we present the results for hyperpolarizabilities of the methanol molecule including vibrational corrections and electron correlation effects at the CCSD level. Comparisons to random phase approximation results previously reported show that the electron correlation is in general importan...

Full description

Saved in:
Bibliographic Details
Published in:The Journal of chemical physics 2010-01, Vol.132 (3), p.034307-034307-8
Main Authors: Dutra, Adriano S., Castro, Marcos A., Fonseca, Tertius L., Fileti, Eudes E., Canuto, Sylvio
Format: Article
Language:English
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
cited_by cdi_FETCH-LOGICAL-c339t-5a88bec4aac35146e27c2d3c1e1dc14cca31635c132d2ea9bc5582c634a0b583
cites cdi_FETCH-LOGICAL-c339t-5a88bec4aac35146e27c2d3c1e1dc14cca31635c132d2ea9bc5582c634a0b583
container_end_page 034307-8
container_issue 3
container_start_page 034307
container_title The Journal of chemical physics
container_volume 132
creator Dutra, Adriano S.
Castro, Marcos A.
Fonseca, Tertius L.
Fileti, Eudes E.
Canuto, Sylvio
description In this work we present the results for hyperpolarizabilities of the methanol molecule including vibrational corrections and electron correlation effects at the CCSD level. Comparisons to random phase approximation results previously reported show that the electron correlation is in general important for both electronic contribution and vibrational corrections. The role played by the anharmonicities on the calculations of the vibrational corrections has also been analyzed and the obtained results indicate that the anharmonic terms are important for the dc-Pockels and dc-Kerr effects. For the other nonlinear optical properties studied the double-harmonic approximation is found to be suitable. Comparison to available experimental result in gas phase for the dc-second harmonic generation second hyperpolarizability shows a very good agreement with the electronic contribution calculated here while our total value is 14% larger than the experimental value.
doi_str_mv 10.1063/1.3298914
format article
fullrecord <record><control><sourceid>proquest_cross</sourceid><recordid>TN_cdi_proquest_miscellaneous_733807598</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>733807598</sourcerecordid><originalsourceid>FETCH-LOGICAL-c339t-5a88bec4aac35146e27c2d3c1e1dc14cca31635c132d2ea9bc5582c634a0b583</originalsourceid><addsrcrecordid>eNp1kEtLAzEUhYMotlYX_gHJTlxMzWNecSGU8QkFF3Y_ZO7c2khmUpMZof56-9KVri7n8nHgfIScczbmLJXXfCyFyhWPD8iQs1xFWarYIRkyJnikUpYOyEkI74wxnon4mAwEYyrJpBqS-mm1RL90VnvzpStjTWcwUDen3QJpg91Ct87SxlmE3uINndCieL2joO066864lpoWbF-b9o1-mspvf9pScN4jbEI4JUdzbQOe7e-IzB7uZ8VTNH15fC4m0wikVF2U6DyvEGKtQSY8TlFkIGoJHHkNPAbQkqcyAS5FLVCrCpIkF5DKWLMqyeWIXO5ql9599Bi6sjEB0FrdoutDmUmZsyxRG_JqR4J3IXicl0tvGu1XJWflRmnJy73SNXuxb-2rButf8sfhGrjdAQFMt13_f9tftuU364GH_A</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>733807598</pqid></control><display><type>article</type><title>Hyperpolarizabilities of the methanol molecule: A CCSD calculation including vibrational corrections</title><source>American Institute of Physics:Jisc Collections:Transitional Journals Agreement 2021-23 (Reading list)</source><source>AIP Journals (American Institute of Physics)</source><creator>Dutra, Adriano S. ; Castro, Marcos A. ; Fonseca, Tertius L. ; Fileti, Eudes E. ; Canuto, Sylvio</creator><creatorcontrib>Dutra, Adriano S. ; Castro, Marcos A. ; Fonseca, Tertius L. ; Fileti, Eudes E. ; Canuto, Sylvio</creatorcontrib><description>In this work we present the results for hyperpolarizabilities of the methanol molecule including vibrational corrections and electron correlation effects at the CCSD level. Comparisons to random phase approximation results previously reported show that the electron correlation is in general important for both electronic contribution and vibrational corrections. The role played by the anharmonicities on the calculations of the vibrational corrections has also been analyzed and the obtained results indicate that the anharmonic terms are important for the dc-Pockels and dc-Kerr effects. For the other nonlinear optical properties studied the double-harmonic approximation is found to be suitable. Comparison to available experimental result in gas phase for the dc-second harmonic generation second hyperpolarizability shows a very good agreement with the electronic contribution calculated here while our total value is 14% larger than the experimental value.</description><identifier>ISSN: 0021-9606</identifier><identifier>EISSN: 1089-7690</identifier><identifier>DOI: 10.1063/1.3298914</identifier><identifier>PMID: 20095739</identifier><identifier>CODEN: JCPSA6</identifier><language>eng</language><publisher>United States: American Institute of Physics</publisher><ispartof>The Journal of chemical physics, 2010-01, Vol.132 (3), p.034307-034307-8</ispartof><rights>2010 American Institute of Physics</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c339t-5a88bec4aac35146e27c2d3c1e1dc14cca31635c132d2ea9bc5582c634a0b583</citedby><cites>FETCH-LOGICAL-c339t-5a88bec4aac35146e27c2d3c1e1dc14cca31635c132d2ea9bc5582c634a0b583</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,780,782,784,795,27924,27925</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/20095739$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Dutra, Adriano S.</creatorcontrib><creatorcontrib>Castro, Marcos A.</creatorcontrib><creatorcontrib>Fonseca, Tertius L.</creatorcontrib><creatorcontrib>Fileti, Eudes E.</creatorcontrib><creatorcontrib>Canuto, Sylvio</creatorcontrib><title>Hyperpolarizabilities of the methanol molecule: A CCSD calculation including vibrational corrections</title><title>The Journal of chemical physics</title><addtitle>J Chem Phys</addtitle><description>In this work we present the results for hyperpolarizabilities of the methanol molecule including vibrational corrections and electron correlation effects at the CCSD level. Comparisons to random phase approximation results previously reported show that the electron correlation is in general important for both electronic contribution and vibrational corrections. The role played by the anharmonicities on the calculations of the vibrational corrections has also been analyzed and the obtained results indicate that the anharmonic terms are important for the dc-Pockels and dc-Kerr effects. For the other nonlinear optical properties studied the double-harmonic approximation is found to be suitable. Comparison to available experimental result in gas phase for the dc-second harmonic generation second hyperpolarizability shows a very good agreement with the electronic contribution calculated here while our total value is 14% larger than the experimental value.</description><issn>0021-9606</issn><issn>1089-7690</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2010</creationdate><recordtype>article</recordtype><recordid>eNp1kEtLAzEUhYMotlYX_gHJTlxMzWNecSGU8QkFF3Y_ZO7c2khmUpMZof56-9KVri7n8nHgfIScczbmLJXXfCyFyhWPD8iQs1xFWarYIRkyJnikUpYOyEkI74wxnon4mAwEYyrJpBqS-mm1RL90VnvzpStjTWcwUDen3QJpg91Ct87SxlmE3uINndCieL2joO066864lpoWbF-b9o1-mspvf9pScN4jbEI4JUdzbQOe7e-IzB7uZ8VTNH15fC4m0wikVF2U6DyvEGKtQSY8TlFkIGoJHHkNPAbQkqcyAS5FLVCrCpIkF5DKWLMqyeWIXO5ql9599Bi6sjEB0FrdoutDmUmZsyxRG_JqR4J3IXicl0tvGu1XJWflRmnJy73SNXuxb-2rButf8sfhGrjdAQFMt13_f9tftuU364GH_A</recordid><startdate>20100121</startdate><enddate>20100121</enddate><creator>Dutra, Adriano S.</creator><creator>Castro, Marcos A.</creator><creator>Fonseca, Tertius L.</creator><creator>Fileti, Eudes E.</creator><creator>Canuto, Sylvio</creator><general>American Institute of Physics</general><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope></search><sort><creationdate>20100121</creationdate><title>Hyperpolarizabilities of the methanol molecule: A CCSD calculation including vibrational corrections</title><author>Dutra, Adriano S. ; Castro, Marcos A. ; Fonseca, Tertius L. ; Fileti, Eudes E. ; Canuto, Sylvio</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c339t-5a88bec4aac35146e27c2d3c1e1dc14cca31635c132d2ea9bc5582c634a0b583</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2010</creationdate><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Dutra, Adriano S.</creatorcontrib><creatorcontrib>Castro, Marcos A.</creatorcontrib><creatorcontrib>Fonseca, Tertius L.</creatorcontrib><creatorcontrib>Fileti, Eudes E.</creatorcontrib><creatorcontrib>Canuto, Sylvio</creatorcontrib><collection>PubMed</collection><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><jtitle>The Journal of chemical physics</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Dutra, Adriano S.</au><au>Castro, Marcos A.</au><au>Fonseca, Tertius L.</au><au>Fileti, Eudes E.</au><au>Canuto, Sylvio</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Hyperpolarizabilities of the methanol molecule: A CCSD calculation including vibrational corrections</atitle><jtitle>The Journal of chemical physics</jtitle><addtitle>J Chem Phys</addtitle><date>2010-01-21</date><risdate>2010</risdate><volume>132</volume><issue>3</issue><spage>034307</spage><epage>034307-8</epage><pages>034307-034307-8</pages><issn>0021-9606</issn><eissn>1089-7690</eissn><coden>JCPSA6</coden><abstract>In this work we present the results for hyperpolarizabilities of the methanol molecule including vibrational corrections and electron correlation effects at the CCSD level. Comparisons to random phase approximation results previously reported show that the electron correlation is in general important for both electronic contribution and vibrational corrections. The role played by the anharmonicities on the calculations of the vibrational corrections has also been analyzed and the obtained results indicate that the anharmonic terms are important for the dc-Pockels and dc-Kerr effects. For the other nonlinear optical properties studied the double-harmonic approximation is found to be suitable. Comparison to available experimental result in gas phase for the dc-second harmonic generation second hyperpolarizability shows a very good agreement with the electronic contribution calculated here while our total value is 14% larger than the experimental value.</abstract><cop>United States</cop><pub>American Institute of Physics</pub><pmid>20095739</pmid><doi>10.1063/1.3298914</doi><tpages>1</tpages></addata></record>
fulltext fulltext
identifier ISSN: 0021-9606
ispartof The Journal of chemical physics, 2010-01, Vol.132 (3), p.034307-034307-8
issn 0021-9606
1089-7690
language eng
recordid cdi_proquest_miscellaneous_733807598
source American Institute of Physics:Jisc Collections:Transitional Journals Agreement 2021-23 (Reading list); AIP Journals (American Institute of Physics)
title Hyperpolarizabilities of the methanol molecule: A CCSD calculation including vibrational corrections
url http://sfxeu10.hosted.exlibrisgroup.com/loughborough?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-01-08T04%3A22%3A50IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-proquest_cross&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=Hyperpolarizabilities%20of%20the%20methanol%20molecule:%20A%20CCSD%20calculation%20including%20vibrational%20corrections&rft.jtitle=The%20Journal%20of%20chemical%20physics&rft.au=Dutra,%20Adriano%20S.&rft.date=2010-01-21&rft.volume=132&rft.issue=3&rft.spage=034307&rft.epage=034307-8&rft.pages=034307-034307-8&rft.issn=0021-9606&rft.eissn=1089-7690&rft.coden=JCPSA6&rft_id=info:doi/10.1063/1.3298914&rft_dat=%3Cproquest_cross%3E733807598%3C/proquest_cross%3E%3Cgrp_id%3Ecdi_FETCH-LOGICAL-c339t-5a88bec4aac35146e27c2d3c1e1dc14cca31635c132d2ea9bc5582c634a0b583%3C/grp_id%3E%3Coa%3E%3C/oa%3E%3Curl%3E%3C/url%3E&rft_id=info:oai/&rft_pqid=733807598&rft_id=info:pmid/20095739&rfr_iscdi=true