Ground-State Potential Surfaces and Thermochemistry
Identifieur interne : 001678 ( Istex/Corpus ); précédent : 001677; suivant : 001679Ground-State Potential Surfaces and Thermochemistry
Auteurs : Marie C. Flanigan ; Andrew Komornicki ; James W. Mciver Jr.Source :
- Modern Theoretical Chemistry
Abstract
Abstract: It has been known since the early days of quantum mechanics that with existing, well-understood, physical and mathematical concepts, it is in principle possible to accurately predict and account for all “chemical” behavior. Realization of this exciting and challenging goal requires only the development of an adequate computational technology and there have been significant advances toward this end in the last ten years. One of these has been the evolution of approximate, semiempirical molecular orbital (MO) methods. These methods can be used to study properties of molecules large enough to be interesting to the organic chemist and often to the biochemist. Although it is perhaps unduly optimistic to say that these methods have brought us to the state in which the computer effectively competes with existing laboratory measurement techniques(1) they do have a number of unique and valuable features. In addition to their computational economy and broad applicability, the interpretation of computed results can be couched in the simple and familiar vocabulary of LCAO molecular orbital theory.
Url:
DOI: 10.1007/978-1-4684-2559-8_1
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ISTEX:28A2AE43380F0202581380E744DB91A09C78659ELe document en format XML
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Flanigan</name><affiliation><mods:affiliation>Department of Chemistry, State University of New York at Buffalo, Buffalo, New York, USA</mods:affiliation></affiliation></author><author><name sortKey="Komornicki, Andrew" sort="Komornicki, Andrew" uniqKey="Komornicki A" first="Andrew" last="Komornicki">Andrew Komornicki</name><affiliation><mods:affiliation>Department of Chemistry, State University of New York at Buffalo, Buffalo, New York, USA</mods:affiliation></affiliation></author><author><name sortKey="Mciver Jr, James W" sort="Mciver Jr, James W" uniqKey="Mciver Jr J" first="James W." last="Mciver Jr.">James W. 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Realization of this exciting and challenging goal requires only the development of an adequate computational technology and there have been significant advances toward this end in the last ten years. One of these has been the evolution of approximate, semiempirical molecular orbital (MO) methods. These methods can be used to study properties of molecules large enough to be interesting to the organic chemist and often to the biochemist. Although it is perhaps unduly optimistic to say that these methods have brought us to the state in which the computer effectively competes with existing laboratory measurement techniques<hi rend="superscript">(1)</hi> they do have a number of unique and valuable features. 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York</CopyrightHolderName><CopyrightYear>1977</CopyrightYear></ChapterCopyright><ChapterHistory><RegistrationDate><Year>2012</Year><Month>3</Month><Day>2</Day></RegistrationDate></ChapterHistory><ChapterGrants Type="Regular"><MetadataGrant Grant="OpenAccess"></MetadataGrant><AbstractGrant Grant="OpenAccess"></AbstractGrant><BodyPDFGrant Grant="Restricted"></BodyPDFGrant><BodyHTMLGrant Grant="Restricted"></BodyHTMLGrant><BibliographyGrant Grant="Restricted"></BibliographyGrant><ESMGrant Grant="Restricted"></ESMGrant></ChapterGrants><ChapterContext><SeriesID>10920</SeriesID><BookID>978-1-4684-2559-8</BookID><BookTitle>Semiempirical Methods of Electronic Structure Calculation</BookTitle></ChapterContext></ChapterInfo><ChapterHeader><AuthorGroup><Author AffiliationIDS="Aff5"><AuthorName DisplayOrder="Western"><GivenName>Marie</GivenName><GivenName>C.</GivenName><FamilyName>Flanigan</FamilyName></AuthorName></Author><Author AffiliationIDS="Aff5"><AuthorName DisplayOrder="Western"><GivenName>Andrew</GivenName><FamilyName>Komornicki</FamilyName></AuthorName></Author><Author AffiliationIDS="Aff5"><AuthorName DisplayOrder="Western"><GivenName>James</GivenName><GivenName>W.</GivenName><FamilyName>McIver</FamilyName><Suffix>Jr.</Suffix></AuthorName></Author><Affiliation ID="Aff5"><OrgDivision>Department of Chemistry</OrgDivision><OrgName>State University of New York at Buffalo</OrgName><OrgAddress><City>Buffalo</City><State>New York</State><Country>USA</Country></OrgAddress></Affiliation></AuthorGroup><Abstract ID="Abs1" Language="En" OutputMedium="Online"><Heading>Abstract</Heading><Para>It has been known since the early days of quantum mechanics that with existing, well-understood, physical and mathematical concepts, it is in principle possible to accurately predict and account for all “chemical” behavior. Realization of this exciting and challenging goal requires only the development of an adequate computational technology and there have been significant advances toward this end in the last ten years. One of these has been the evolution of approximate, semiempirical molecular orbital (MO) methods. These methods can be used to study properties of molecules large enough to be interesting to the organic chemist and often to the biochemist. Although it is perhaps unduly optimistic to say that these methods have brought us to the state in which the computer effectively competes with existing laboratory measurement techniques<Superscript>(1)</Superscript> they do have a number of unique and valuable features. In addition to their computational economy and broad applicability, the interpretation of computed results can be couched in the simple and familiar vocabulary of LCAO molecular orbital theory.</Para></Abstract></ChapterHeader><NoBody></NoBody></Chapter></Book></Series></Publisher></istex:document></istex:metadataXml><mods version="3.6"><titleInfo lang="en"><title>Ground-State Potential Surfaces and Thermochemistry</title></titleInfo><titleInfo type="alternative" contentType="CDATA"><title>Ground-State Potential Surfaces and Thermochemistry</title></titleInfo><name type="personal"><namePart type="given">Marie</namePart><namePart type="given">C.</namePart><namePart type="family">Flanigan</namePart><affiliation>Department of Chemistry, State University of New York at Buffalo, Buffalo, New York, USA</affiliation><role><roleTerm type="text">author</roleTerm></role></name><name type="personal"><namePart type="given">Andrew</namePart><namePart type="family">Komornicki</namePart><affiliation>Department of Chemistry, State University of New York at Buffalo, Buffalo, New York, USA</affiliation><role><roleTerm type="text">author</roleTerm></role></name><name type="personal"><namePart type="given">James</namePart><namePart type="given">W.</namePart><namePart type="family">McIver Jr.</namePart><affiliation>Department of Chemistry, State University of New York at Buffalo, Buffalo, New York, USA</affiliation><role><roleTerm type="text">author</roleTerm></role></name><typeOfResource>text</typeOfResource><genre displayLabel="OriginalPaper" authority="ISTEX" authorityURI="https://content-type.data.istex.fr" type="research-article" valueURI="https://content-type.data.istex.fr/ark:/67375/XTP-1JC4F85T-7">research-article</genre><originInfo><publisher>Springer US</publisher><place><placeTerm type="text">Boston, MA</placeTerm></place><dateIssued encoding="w3cdtf">1977</dateIssued><copyrightDate encoding="w3cdtf">1977</copyrightDate></originInfo><language><languageTerm type="code" authority="rfc3066">en</languageTerm><languageTerm type="code" authority="iso639-2b">eng</languageTerm></language><abstract lang="en">Abstract: It has been known since the early days of quantum mechanics that with existing, well-understood, physical and mathematical concepts, it is in principle possible to accurately predict and account for all “chemical” behavior. Realization of this exciting and challenging goal requires only the development of an adequate computational technology and there have been significant advances toward this end in the last ten years. One of these has been the evolution of approximate, semiempirical molecular orbital (MO) methods. These methods can be used to study properties of molecules large enough to be interesting to the organic chemist and often to the biochemist. Although it is perhaps unduly optimistic to say that these methods have brought us to the state in which the computer effectively competes with existing laboratory measurement techniques(1) they do have a number of unique and valuable features. In addition to their computational economy and broad applicability, the interpretation of computed results can be couched in the simple and familiar vocabulary of LCAO molecular orbital theory.</abstract><relatedItem type="host"><titleInfo><title>Semiempirical Methods of Electronic Structure Calculation</title><subTitle>Part B: Applications</subTitle></titleInfo><name type="personal"><namePart type="given">Gerald</namePart><namePart type="given">A.</namePart><namePart type="family">Segal</namePart><affiliation>University of Southern California, Los Angeles, USA</affiliation><role><roleTerm type="text">editor</roleTerm></role></name><genre type="book-series" authority="ISTEX" authorityURI="https://publication-type.data.istex.fr" valueURI="https://publication-type.data.istex.fr/ark:/67375/JMC-0G6R5W5T-Z">book-series</genre><originInfo><publisher>Springer</publisher><copyrightDate encoding="w3cdtf">1977</copyrightDate><issuance>monographic</issuance></originInfo><subject><genre>Book-Subject-Collection</genre><topic authority="SpringerSubjectCodes" authorityURI="SUCO11644">Chemistry and Materials Science</topic></subject><subject><genre>Book-Subject-Group</genre><topic authority="SpringerSubjectCodes" authorityURI="C">Chemistry</topic><topic authority="SpringerSubjectCodes" authorityURI="C21001">Physical Chemistry</topic></subject><identifier type="DOI">10.1007/978-1-4684-2559-8</identifier><identifier type="ISBN">978-1-4684-2561-1</identifier><identifier type="eISBN">978-1-4684-2559-8</identifier><identifier type="BookTitleID">119095</identifier><identifier type="BookID">978-1-4684-2559-8</identifier><identifier type="BookChapterCount">7</identifier><identifier type="BookVolumeNumber">8</identifier><identifier type="BookSequenceNumber">0</identifier><part><date>1977</date><detail type="volume"><number>8</number><caption>vol.</caption></detail><detail type="chapter"><number>1</number><caption>chapter</caption></detail><extent unit="pages"><start>1</start><end>47</end></extent></part><recordInfo><recordOrigin>Springer-Verlag US, 1977</recordOrigin></recordInfo></relatedItem><relatedItem type="series"><titleInfo><title>Modern Theoretical Chemistry</title></titleInfo><name type="personal"><namePart type="given">William</namePart><namePart type="given">H.</namePart><namePart type="family">Miller</namePart><affiliation>University of California, Berkeley, USA</affiliation><role><roleTerm type="text">editor</roleTerm></role></name><name type="personal"><namePart type="given">Henry</namePart><namePart type="given">F.</namePart><namePart type="family">Schaefer III</namePart><affiliation>University of California, Berkeley, USA</affiliation><role><roleTerm type="text">editor</roleTerm></role></name><name type="personal"><namePart type="given">Bruce</namePart><namePart type="given">J.</namePart><namePart type="family">Berne</namePart><affiliation>Columbia University, New York, USA</affiliation><role><roleTerm type="text">editor</roleTerm></role></name><name type="personal"><namePart type="given">Gerald</namePart><namePart type="given">A.</namePart><namePart type="family">Segal</namePart><affiliation>University of Southern California, Los Angeles, USA</affiliation><role><roleTerm type="text">editor</roleTerm></role></name><originInfo><publisher>Springer</publisher><copyrightDate encoding="w3cdtf">1977</copyrightDate><issuance>serial</issuance></originInfo><identifier type="SeriesID">10920</identifier><part><detail type="chapter"><number>1</number></detail></part><recordInfo><recordOrigin>Springer-Verlag US, 1977</recordOrigin></recordInfo></relatedItem><identifier type="istex">28A2AE43380F0202581380E744DB91A09C78659E</identifier><identifier type="ark">ark:/67375/HCB-4KQ2RM8X-G</identifier><identifier type="DOI">10.1007/978-1-4684-2559-8_1</identifier><identifier type="ChapterID">1</identifier><identifier type="ChapterID">Chap1</identifier><accessCondition type="use and reproduction" contentType="copyright">Springer-Verlag US, 1977</accessCondition><recordInfo><recordContentSource authority="ISTEX" authorityURI="https://loaded-corpus.data.istex.fr" valueURI="https://loaded-corpus.data.istex.fr/ark:/67375/XBH-RLRX46XW-4">springer</recordContentSource><recordOrigin>Plenum Press, New York, 1977</recordOrigin></recordInfo></mods><json:item><extension>json</extension><original>false</original><mimetype>application/json</mimetype><uri>https://api.istex.fr/ark:/67375/HCB-4KQ2RM8X-G/record.json</uri></json:item></metadata><annexes><json:item><extension>xml</extension><original>true</original><mimetype>application/xml</mimetype><uri>https://api.istex.fr/ark:/67375/HCB-4KQ2RM8X-G/annexes.xml</uri></json:item></annexes></istex></record>Pour manipuler ce document sous Unix (Dilib)
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