Extrapolation of finite cluster and crystal-orbital calculations on trans-polyacetylene

Sequences of total energies of trans‐polyacetylene were obtained by either finite cluster or crystal‐orbital calculations. Several different extrapolation methods were employed to improve the convergence of these two sequences. The properties of the extrapolation algorithms are discussed with emphas...

Ausführliche Beschreibung

Gespeichert in:

Bibliographische Detailangaben
Veröffentlicht in:	International journal of quantum chemistry 1990-07, Vol.38 (1), p.55-74
Hauptverfasser:	Weniger, E. J., Liegener, C.-M.
Format:	Artikel
Sprache:	eng
Schlagworte:	Applied sciences Exact sciences and technology Organic polymers Physicochemistry of polymers Properties and characterization
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!

container_end_page	74
container_issue	1
container_start_page	55
container_title	International journal of quantum chemistry
container_volume	38
creator	Weniger, E. J. Liegener, C.-M.
description	Sequences of total energies of trans‐polyacetylene were obtained by either finite cluster or crystal‐orbital calculations. Several different extrapolation methods were employed to improve the convergence of these two sequences. The properties of the extrapolation algorithms are discussed with emphasis on efficiency and reliability for short strings of physical input data. Four decimal digits were gained by extrapolation in the case of the finite cluster energies, but, at most, 2 decimal digits in the case of the crystal‐orbital energies. The extrapolation of the finite cluster energies gave results that are almost as good as the results produced by the extrapolation of the crystal‐orbital energies, and that are better than the unextrapolated crystal‐orbital energies.
doi_str_mv	10.1002/qua.560380106
format	Article
fullrecord	<record><control><sourceid>wiley_cross</sourceid><recordid>TN_cdi_crossref_primary_10_1002_qua_560380106</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>QUA560380106</sourcerecordid><originalsourceid>FETCH-LOGICAL-c3536-285a115e2ac597b2c834321108306036fb346fd493646fd46fac70267e3a7c1c3</originalsourceid><addsrcrecordid>eNp9ULFOwzAUtBBIlMLInoXR5TlOnpOxKqUgVaBKlLBZrmtLgZAUOxXN32NIVZiYbnh39-6OkEsGIwYQX39s1ShF4BkwwCMyYJALmiB7OSaDcAcqELJTcub9KwAgRzEgxXTXOrVpKtWWTR01NrJlXbYm0tXWt8ZFql5H2nW-VRVt3KoMGGlV6W2v8FFQBYfa02DSKW3arjK1OScnVlXeXOxxSJa306fJHZ0_zu4n4znVPOVI4yxVjKUmVjrNxSrWGU94zBhkHEITtCueoF0nOccfRKu0gBiF4UpopvmQ0N5Xu8Z7Z6zcuPJduU4ykN-ryLCKPKwS-Fc9f6N8qGFDcl36X1GOKGJMA0_0vM-yMt3_pnKxHP_9sE9Uhv12B6VybxIFF6ksHmbyuciYWNwUcsK_AC6AgsI</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype></control><display><type>article</type><title>Extrapolation of finite cluster and crystal-orbital calculations on trans-polyacetylene</title><source>Wiley Online Library Journals Frontfile Complete</source><creator>Weniger, E. J. ; Liegener, C.-M.</creator><creatorcontrib>Weniger, E. J. ; Liegener, C.-M.</creatorcontrib><description>Sequences of total energies of trans‐polyacetylene were obtained by either finite cluster or crystal‐orbital calculations. Several different extrapolation methods were employed to improve the convergence of these two sequences. The properties of the extrapolation algorithms are discussed with emphasis on efficiency and reliability for short strings of physical input data. Four decimal digits were gained by extrapolation in the case of the finite cluster energies, but, at most, 2 decimal digits in the case of the crystal‐orbital energies. The extrapolation of the finite cluster energies gave results that are almost as good as the results produced by the extrapolation of the crystal‐orbital energies, and that are better than the unextrapolated crystal‐orbital energies.</description><identifier>ISSN: 0020-7608</identifier><identifier>EISSN: 1097-461X</identifier><identifier>DOI: 10.1002/qua.560380106</identifier><identifier>CODEN: IJQCB2</identifier><language>eng</language><publisher>New York: John Wiley & Sons, Inc</publisher><subject>Applied sciences ; Exact sciences and technology ; Organic polymers ; Physicochemistry of polymers ; Properties and characterization</subject><ispartof>International journal of quantum chemistry, 1990-07, Vol.38 (1), p.55-74</ispartof><rights>Copyright © 1990 John Wiley & Sons, Inc.</rights><rights>1991 INIST-CNRS</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c3536-285a115e2ac597b2c834321108306036fb346fd493646fd46fac70267e3a7c1c3</citedby><cites>FETCH-LOGICAL-c3536-285a115e2ac597b2c834321108306036fb346fd493646fd46fac70267e3a7c1c3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://onlinelibrary.wiley.com/doi/pdf/10.1002%2Fqua.560380106$$EPDF$$P50$$Gwiley$$H</linktopdf><linktohtml>$$Uhttps://onlinelibrary.wiley.com/doi/full/10.1002%2Fqua.560380106$$EHTML$$P50$$Gwiley$$H</linktohtml><link.rule.ids>314,776,780,1411,27901,27902,45550,45551</link.rule.ids><backlink>$$Uhttp://pascal-francis.inist.fr/vibad/index.php?action=getRecordDetail&idt=19667265$$DView record in Pascal Francis$$Hfree_for_read</backlink></links><search><creatorcontrib>Weniger, E. J.</creatorcontrib><creatorcontrib>Liegener, C.-M.</creatorcontrib><title>Extrapolation of finite cluster and crystal-orbital calculations on trans-polyacetylene</title><title>International journal of quantum chemistry</title><addtitle>Int. J. Quantum Chem</addtitle><description>Sequences of total energies of trans‐polyacetylene were obtained by either finite cluster or crystal‐orbital calculations. Several different extrapolation methods were employed to improve the convergence of these two sequences. The properties of the extrapolation algorithms are discussed with emphasis on efficiency and reliability for short strings of physical input data. Four decimal digits were gained by extrapolation in the case of the finite cluster energies, but, at most, 2 decimal digits in the case of the crystal‐orbital energies. The extrapolation of the finite cluster energies gave results that are almost as good as the results produced by the extrapolation of the crystal‐orbital energies, and that are better than the unextrapolated crystal‐orbital energies.</description><subject>Applied sciences</subject><subject>Exact sciences and technology</subject><subject>Organic polymers</subject><subject>Physicochemistry of polymers</subject><subject>Properties and characterization</subject><issn>0020-7608</issn><issn>1097-461X</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>1990</creationdate><recordtype>article</recordtype><recordid>eNp9ULFOwzAUtBBIlMLInoXR5TlOnpOxKqUgVaBKlLBZrmtLgZAUOxXN32NIVZiYbnh39-6OkEsGIwYQX39s1ShF4BkwwCMyYJALmiB7OSaDcAcqELJTcub9KwAgRzEgxXTXOrVpKtWWTR01NrJlXbYm0tXWt8ZFql5H2nW-VRVt3KoMGGlV6W2v8FFQBYfa02DSKW3arjK1OScnVlXeXOxxSJa306fJHZ0_zu4n4znVPOVI4yxVjKUmVjrNxSrWGU94zBhkHEITtCueoF0nOccfRKu0gBiF4UpopvmQ0N5Xu8Z7Z6zcuPJduU4ykN-ryLCKPKwS-Fc9f6N8qGFDcl36X1GOKGJMA0_0vM-yMt3_pnKxHP_9sE9Uhv12B6VybxIFF6ksHmbyuciYWNwUcsK_AC6AgsI</recordid><startdate>199007</startdate><enddate>199007</enddate><creator>Weniger, E. J.</creator><creator>Liegener, C.-M.</creator><general>John Wiley & Sons, Inc</general><general>John Wiley & Sons</general><scope>BSCLL</scope><scope>IQODW</scope><scope>AAYXX</scope><scope>CITATION</scope></search><sort><creationdate>199007</creationdate><title>Extrapolation of finite cluster and crystal-orbital calculations on trans-polyacetylene</title><author>Weniger, E. J. ; Liegener, C.-M.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c3536-285a115e2ac597b2c834321108306036fb346fd493646fd46fac70267e3a7c1c3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>1990</creationdate><topic>Applied sciences</topic><topic>Exact sciences and technology</topic><topic>Organic polymers</topic><topic>Physicochemistry of polymers</topic><topic>Properties and characterization</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Weniger, E. J.</creatorcontrib><creatorcontrib>Liegener, C.-M.</creatorcontrib><collection>Istex</collection><collection>Pascal-Francis</collection><collection>CrossRef</collection><jtitle>International journal of quantum chemistry</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Weniger, E. J.</au><au>Liegener, C.-M.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Extrapolation of finite cluster and crystal-orbital calculations on trans-polyacetylene</atitle><jtitle>International journal of quantum chemistry</jtitle><addtitle>Int. J. Quantum Chem</addtitle><date>1990-07</date><risdate>1990</risdate><volume>38</volume><issue>1</issue><spage>55</spage><epage>74</epage><pages>55-74</pages><issn>0020-7608</issn><eissn>1097-461X</eissn><coden>IJQCB2</coden><abstract>Sequences of total energies of trans‐polyacetylene were obtained by either finite cluster or crystal‐orbital calculations. Several different extrapolation methods were employed to improve the convergence of these two sequences. The properties of the extrapolation algorithms are discussed with emphasis on efficiency and reliability for short strings of physical input data. Four decimal digits were gained by extrapolation in the case of the finite cluster energies, but, at most, 2 decimal digits in the case of the crystal‐orbital energies. The extrapolation of the finite cluster energies gave results that are almost as good as the results produced by the extrapolation of the crystal‐orbital energies, and that are better than the unextrapolated crystal‐orbital energies.</abstract><cop>New York</cop><pub>John Wiley & Sons, Inc</pub><doi>10.1002/qua.560380106</doi><tpages>20</tpages></addata></record>
fulltext	fulltext
identifier	ISSN: 0020-7608
ispartof	International journal of quantum chemistry, 1990-07, Vol.38 (1), p.55-74
issn	0020-7608 1097-461X
language	eng
recordid	cdi_crossref_primary_10_1002_qua_560380106
source	Wiley Online Library Journals Frontfile Complete
subjects	Applied sciences Exact sciences and technology Organic polymers Physicochemistry of polymers Properties and characterization
title	Extrapolation of finite cluster and crystal-orbital calculations on trans-polyacetylene
url	https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-02-07T04%3A16%3A18IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-wiley_cross&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=Extrapolation%20of%20finite%20cluster%20and%20crystal-orbital%20calculations%20on%20trans-polyacetylene&rft.jtitle=International%20journal%20of%20quantum%20chemistry&rft.au=Weniger,%20E.%20J.&rft.date=1990-07&rft.volume=38&rft.issue=1&rft.spage=55&rft.epage=74&rft.pages=55-74&rft.issn=0020-7608&rft.eissn=1097-461X&rft.coden=IJQCB2&rft_id=info:doi/10.1002/qua.560380106&rft_dat=%3Cwiley_cross%3EQUA560380106%3C/wiley_cross%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