Computation of nuclear quadrupole coupling constants by semiempirical quantum chemical techniques
Identifieur interne : 002E73 ( Istex/Corpus ); précédent : 002E72; suivant : 002E74Computation of nuclear quadrupole coupling constants by semiempirical quantum chemical techniques
Auteurs : Manuel F. Ruiz Lopez ; Daniel Rinaldi ; Jean-Louis RivailSource :
- Journal of Molecular Structure [ 0022-2860 ] ; 1982.
English descriptors
- Teeft :
- Anisotropy parameter, Atomic orbitals, Auxiliary functions, Bicentric, Bicentric integrals, Bicentric ones, Chem, Electric field gradient, Electronic structure, Experimental data, Initio, Initio calculations, Initio computations, Linear combination, Lone pair, Lone pairs, Microwave spectroscopy, Mndo, Mndo method, Mndo methods, Mndo results, Monocentric integrals, Nqcc, Nuclear quadrupole, Nuclear quadrupole moment, Oqcc, Orbital, Orbital energies, Other methods, Phys, Principal axes, Principal axis, Principal values, Quadrupole, Quantitative agreement, Semiempirical, Semiempirical calculations, Semiempirical techniques, Semiempirical wavefunctions, Slater orbitals, Small modifications, Small molecules, Solid state, Tensor, Tricentric, Tricentric integrals, Tricentric terms.
Abstract
Abstract: Computation of the electric field gradient at a nucleus and of the corresponding nuclear quadrupole coupling constant by means of Slater orbitals using semiempirical quantum chemical techniques is reexamined. A procedure for accurately computing the tricentric integrals occurring in the electric field gradient is developed. A series of computed coupling constants relative to 2H, 14N and 0O nuclei in simple molecules is presented. Quantitative agreement with experimental data is poor but the coupling constants are similar to those obtained by ab initio computations using limited basis sets. The results are discussed with a view to determining the field of application of standard semiempirical techniques in nuclear quadrupole coupling problems.
Url:
DOI: 10.1016/0022-2860(82)90190-9
Links to Exploration step
ISTEX:C4D3594687C2A304ED92E72B6365CE7841517F09Le document en format XML
<record><TEI wicri:istexFullTextTei="biblStruct"><teiHeader><fileDesc><titleStmt><title>Computation of nuclear quadrupole coupling constants by semiempirical quantum chemical techniques</title><author><name sortKey="Ruiz Lopez, Manuel F" sort="Ruiz Lopez, Manuel F" uniqKey="Ruiz Lopez M" first="Manuel F." last="Ruiz Lopez">Manuel F. Ruiz Lopez</name><affiliation><mods:affiliation>Laboratoire de Chimie théorique, Uniuersité de Nancy I, Faculté des Sciences, Boîte Postale no. 239, 54506 Vandoeuure-les-Nancy, France</mods:affiliation></affiliation></author><author><name sortKey="Rinaldi, Daniel" sort="Rinaldi, Daniel" uniqKey="Rinaldi D" first="Daniel" last="Rinaldi">Daniel Rinaldi</name><affiliation><mods:affiliation>Laboratoire de Chimie théorique, Uniuersité de Nancy I, Faculté des Sciences, Boîte Postale no. 239, 54506 Vandoeuure-les-Nancy, France</mods:affiliation></affiliation></author><author><name sortKey="Rivail, Jean Louis" sort="Rivail, Jean Louis" uniqKey="Rivail J" first="Jean-Louis" last="Rivail">Jean-Louis Rivail</name><affiliation><mods:affiliation>Laboratoire de Chimie théorique, Uniuersité de Nancy I, Faculté des Sciences, Boîte Postale no. 239, 54506 Vandoeuure-les-Nancy, France</mods:affiliation></affiliation></author></titleStmt><publicationStmt><idno type="wicri:source">ISTEX</idno><idno type="RBID">ISTEX:C4D3594687C2A304ED92E72B6365CE7841517F09</idno><date when="1982" year="1982">1982</date><idno type="doi">10.1016/0022-2860(82)90190-9</idno><idno type="url">https://api.istex.fr/ark:/67375/6H6-QH4NTR45-B/fulltext.pdf</idno><idno type="wicri:Area/Istex/Corpus">002E73</idno><idno type="wicri:explorRef" wicri:stream="Istex" wicri:step="Corpus" wicri:corpus="ISTEX">002E73</idno></publicationStmt><sourceDesc><biblStruct><analytic><title level="a">Computation of nuclear quadrupole coupling constants by semiempirical quantum chemical techniques</title><author><name sortKey="Ruiz Lopez, Manuel F" sort="Ruiz Lopez, Manuel F" uniqKey="Ruiz Lopez M" first="Manuel F." last="Ruiz Lopez">Manuel F. Ruiz Lopez</name><affiliation><mods:affiliation>Laboratoire de Chimie théorique, Uniuersité de Nancy I, Faculté des Sciences, Boîte Postale no. 239, 54506 Vandoeuure-les-Nancy, France</mods:affiliation></affiliation></author><author><name sortKey="Rinaldi, Daniel" sort="Rinaldi, Daniel" uniqKey="Rinaldi D" first="Daniel" last="Rinaldi">Daniel Rinaldi</name><affiliation><mods:affiliation>Laboratoire de Chimie théorique, Uniuersité de Nancy I, Faculté des Sciences, Boîte Postale no. 239, 54506 Vandoeuure-les-Nancy, France</mods:affiliation></affiliation></author><author><name sortKey="Rivail, Jean Louis" sort="Rivail, Jean Louis" uniqKey="Rivail J" first="Jean-Louis" last="Rivail">Jean-Louis Rivail</name><affiliation><mods:affiliation>Laboratoire de Chimie théorique, Uniuersité de Nancy I, Faculté des Sciences, Boîte Postale no. 239, 54506 Vandoeuure-les-Nancy, France</mods:affiliation></affiliation></author></analytic><monogr></monogr><series><title level="j">Journal of Molecular Structure</title><title level="j" type="abbrev">MOLSTR</title><idno type="ISSN">0022-2860</idno><imprint><publisher>ELSEVIER</publisher><date type="published" when="1982">1982</date><biblScope unit="volume">91</biblScope><biblScope unit="supplement">C</biblScope><biblScope unit="page" from="373">373</biblScope><biblScope unit="page" to="385">385</biblScope></imprint><idno type="ISSN">0022-2860</idno></series></biblStruct></sourceDesc><seriesStmt><idno type="ISSN">0022-2860</idno></seriesStmt></fileDesc><profileDesc><textClass><keywords scheme="Teeft" xml:lang="en"><term>Anisotropy parameter</term><term>Atomic orbitals</term><term>Auxiliary functions</term><term>Bicentric</term><term>Bicentric integrals</term><term>Bicentric ones</term><term>Chem</term><term>Electric field gradient</term><term>Electronic structure</term><term>Experimental data</term><term>Initio</term><term>Initio calculations</term><term>Initio computations</term><term>Linear combination</term><term>Lone pair</term><term>Lone pairs</term><term>Microwave spectroscopy</term><term>Mndo</term><term>Mndo method</term><term>Mndo methods</term><term>Mndo results</term><term>Monocentric integrals</term><term>Nqcc</term><term>Nuclear quadrupole</term><term>Nuclear quadrupole moment</term><term>Oqcc</term><term>Orbital</term><term>Orbital energies</term><term>Other methods</term><term>Phys</term><term>Principal axes</term><term>Principal axis</term><term>Principal values</term><term>Quadrupole</term><term>Quantitative agreement</term><term>Semiempirical</term><term>Semiempirical calculations</term><term>Semiempirical techniques</term><term>Semiempirical wavefunctions</term><term>Slater orbitals</term><term>Small modifications</term><term>Small molecules</term><term>Solid state</term><term>Tensor</term><term>Tricentric</term><term>Tricentric integrals</term><term>Tricentric terms</term></keywords></textClass><langUsage><language ident="en">en</language></langUsage></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">Abstract: Computation of the electric field gradient at a nucleus and of the corresponding nuclear quadrupole coupling constant by means of Slater orbitals using semiempirical quantum chemical techniques is reexamined. A procedure for accurately computing the tricentric integrals occurring in the electric field gradient is developed. A series of computed coupling constants relative to 2H, 14N and 0O nuclei in simple molecules is presented. Quantitative agreement with experimental data is poor but the coupling constants are similar to those obtained by ab initio computations using limited basis sets. The results are discussed with a view to determining the field of application of standard semiempirical techniques in nuclear quadrupole coupling problems.</div></front></TEI><istex><corpusName>elsevier</corpusName><keywords><teeft><json:string>quadrupole</json:string><json:string>chem</json:string><json:string>mndo</json:string><json:string>phys</json:string><json:string>electric field gradient</json:string><json:string>tensor</json:string><json:string>bicentric</json:string><json:string>initio</json:string><json:string>semiempirical</json:string><json:string>nqcc</json:string><json:string>semiempirical techniques</json:string><json:string>tricentric</json:string><json:string>oqcc</json:string><json:string>nuclear quadrupole</json:string><json:string>bicentric integrals</json:string><json:string>experimental data</json:string><json:string>tricentric integrals</json:string><json:string>lone pair</json:string><json:string>auxiliary functions</json:string><json:string>linear combination</json:string><json:string>anisotropy parameter</json:string><json:string>slater orbitals</json:string><json:string>atomic orbitals</json:string><json:string>small molecules</json:string><json:string>initio calculations</json:string><json:string>electronic structure</json:string><json:string>small modifications</json:string><json:string>principal axes</json:string><json:string>bicentric ones</json:string><json:string>microwave spectroscopy</json:string><json:string>semiempirical calculations</json:string><json:string>tricentric terms</json:string><json:string>mndo method</json:string><json:string>semiempirical wavefunctions</json:string><json:string>nuclear quadrupole moment</json:string><json:string>solid state</json:string><json:string>principal axis</json:string><json:string>mndo methods</json:string><json:string>mndo results</json:string><json:string>lone pairs</json:string><json:string>orbital energies</json:string><json:string>initio computations</json:string><json:string>principal values</json:string><json:string>quantitative agreement</json:string><json:string>other methods</json:string><json:string>monocentric integrals</json:string><json:string>orbital</json:string></teeft></keywords><author><json:item><name>Manuel F. Ruiz Lopez</name><affiliations><json:string>Laboratoire de Chimie théorique, Uniuersité de Nancy I, Faculté des Sciences, Boîte Postale no. 239, 54506 Vandoeuure-les-Nancy, France</json:string></affiliations></json:item><json:item><name>Daniel Rinaldi</name><affiliations><json:string>Laboratoire de Chimie théorique, Uniuersité de Nancy I, Faculté des Sciences, Boîte Postale no. 239, 54506 Vandoeuure-les-Nancy, France</json:string></affiliations></json:item><json:item><name>Jean-Louis Rivail</name><affiliations><json:string>Laboratoire de Chimie théorique, Uniuersité de Nancy I, Faculté des Sciences, Boîte Postale no. 239, 54506 Vandoeuure-les-Nancy, France</json:string></affiliations></json:item></author><arkIstex>ark:/67375/6H6-QH4NTR45-B</arkIstex><language><json:string>eng</json:string></language><originalGenre><json:string>Full-length article</json:string></originalGenre><abstract>Abstract: Computation of the electric field gradient at a nucleus and of the corresponding nuclear quadrupole coupling constant by means of Slater orbitals using semiempirical quantum chemical techniques is reexamined. A procedure for accurately computing the tricentric integrals occurring in the electric field gradient is developed. A series of computed coupling constants relative to 2H, 14N and 0O nuclei in simple molecules is presented. Quantitative agreement with experimental data is poor but the coupling constants are similar to those obtained by ab initio computations using limited basis sets. The results are discussed with a view to determining the field of application of standard semiempirical techniques in nuclear quadrupole coupling problems.</abstract><qualityIndicators><score>6.797</score><pdfWordCount>3477</pdfWordCount><pdfCharCount>23547</pdfCharCount><pdfVersion>1.2</pdfVersion><pdfPageCount>13</pdfPageCount><pdfPageSize>439 x 684 pts</pdfPageSize><refBibsNative>true</refBibsNative><abstractWordCount>110</abstractWordCount><abstractCharCount>762</abstractCharCount><keywordCount>0</keywordCount></qualityIndicators><title>Computation of nuclear quadrupole coupling constants by semiempirical quantum chemical techniques</title><pii><json:string>0022-2860(82)90190-9</json:string></pii><genre><json:string>research-article</json:string></genre><host><title>Journal of Molecular Structure</title><language><json:string>unknown</json:string></language><publicationDate>1982</publicationDate><issn><json:string>0022-2860</json:string></issn><pii><json:string>S0022-2860(00)X0535-2</json:string></pii><volume>91</volume><pages><first>373</first><last>385</last></pages><genre><json:string>journal</json:string></genre></host><namedEntities><unitex><date><json:string>1982</json:string></date><geogName></geogName><orgName></orgName><orgName_funder></orgName_funder><orgName_provider></orgName_provider><persName><json:string>Dyatkina</json:string><json:string>J. Ruben</json:string><json:string>K. Harris</json:string><json:string>Or IvB</json:string><json:string>B. E. Mann</json:string><json:string>J. Chem</json:string><json:string>S. G. Kukolich</json:string><json:string>G. A. Webb</json:string><json:string>H. Flygare</json:string><json:string>D. H. Lide</json:string></persName><placeName><json:string>Nancy</json:string><json:string>York</json:string><json:string>France</json:string></placeName><ref_url></ref_url><ref_bibl><json:string>[4]</json:string><json:string>Barber et al. [6]</json:string><json:string>Dewar et al. [9]</json:string><json:string>[16]</json:string><json:string>[7]</json:string><json:string>Redshaw et al.</json:string><json:string>[19]</json:string></ref_bibl><bibl></bibl></unitex></namedEntities><ark><json:string>ark:/67375/6H6-QH4NTR45-B</json:string></ark><categories><wos><json:string>1 - science</json:string><json:string>2 - chemistry, physical</json:string></wos><scienceMetrix><json:string>1 - natural sciences</json:string><json:string>2 - chemistry</json:string><json:string>3 - inorganic & nuclear chemistry</json:string></scienceMetrix><scopus><json:string>1 - Physical Sciences</json:string><json:string>2 - Chemistry</json:string><json:string>3 - Inorganic Chemistry</json:string><json:string>1 - Physical Sciences</json:string><json:string>2 - Chemistry</json:string><json:string>3 - Organic Chemistry</json:string><json:string>1 - Physical Sciences</json:string><json:string>2 - Chemistry</json:string><json:string>3 - Spectroscopy</json:string><json:string>1 - Physical Sciences</json:string><json:string>2 - Chemistry</json:string><json:string>3 - Analytical Chemistry</json:string></scopus><inist><json:string>1 - sciences appliquees, technologies et medecines</json:string><json:string>2 - sciences exactes et technologie</json:string><json:string>3 - physique</json:string><json:string>4 - etat condense: structure electronique, proprietes electriques, magnetiques et optiques</json:string></inist></categories><publicationDate>1982</publicationDate><copyrightDate>1982</copyrightDate><doi><json:string>10.1016/0022-2860(82)90190-9</json:string></doi><id>C4D3594687C2A304ED92E72B6365CE7841517F09</id><score>1</score><fulltext><json:item><extension>pdf</extension><original>true</original><mimetype>application/pdf</mimetype><uri>https://api.istex.fr/ark:/67375/6H6-QH4NTR45-B/fulltext.pdf</uri></json:item><json:item><extension>zip</extension><original>false</original><mimetype>application/zip</mimetype><uri>https://api.istex.fr/ark:/67375/6H6-QH4NTR45-B/bundle.zip</uri></json:item><istex:fulltextTEI uri="https://api.istex.fr/ark:/67375/6H6-QH4NTR45-B/fulltext.tei"><teiHeader><fileDesc><titleStmt><title level="a">Computation of nuclear quadrupole coupling constants by semiempirical quantum chemical techniques</title></titleStmt><publicationStmt><authority>ISTEX</authority><publisher scheme="https://scientific-publisher.data.istex.fr">ELSEVIER</publisher><availability><licence><p>elsevier</p></licence></availability><p scheme="https://loaded-corpus.data.istex.fr/ark:/67375/XBH-HKKZVM7B-M"></p><date>1982</date></publicationStmt><notesStmt><note type="research-article" scheme="https://content-type.data.istex.fr/ark:/67375/XTP-1JC4F85T-7">research-article</note><note type="journal" scheme="https://publication-type.data.istex.fr/ark:/67375/JMC-0GLKJH51-B">journal</note></notesStmt><sourceDesc><biblStruct type="inbook"><analytic><title level="a">Computation of nuclear quadrupole coupling constants by semiempirical quantum chemical techniques</title><author xml:id="author-0000"><persName><forename type="first">Manuel F.</forename><surname>Ruiz Lopez</surname></persName><affiliation>Laboratoire de Chimie théorique, Uniuersité de Nancy I, Faculté des Sciences, Boîte Postale no. 239, 54506 Vandoeuure-les-Nancy, France</affiliation></author><author xml:id="author-0001"><persName><forename type="first">Daniel</forename><surname>Rinaldi</surname></persName><affiliation>Laboratoire de Chimie théorique, Uniuersité de Nancy I, Faculté des Sciences, Boîte Postale no. 239, 54506 Vandoeuure-les-Nancy, France</affiliation></author><author xml:id="author-0002"><persName><forename type="first">Jean-Louis</forename><surname>Rivail</surname></persName><affiliation>Author for correspondence.</affiliation><affiliation>Laboratoire de Chimie théorique, Uniuersité de Nancy I, Faculté des Sciences, Boîte Postale no. 239, 54506 Vandoeuure-les-Nancy, France</affiliation></author><idno type="istex">C4D3594687C2A304ED92E72B6365CE7841517F09</idno><idno type="ark">ark:/67375/6H6-QH4NTR45-B</idno><idno type="DOI">10.1016/0022-2860(82)90190-9</idno><idno type="PII">0022-2860(82)90190-9</idno></analytic><monogr><title level="j">Journal of Molecular Structure</title><title level="j" type="abbrev">MOLSTR</title><idno type="pISSN">0022-2860</idno><idno type="PII">S0022-2860(00)X0535-2</idno><imprint><publisher>ELSEVIER</publisher><date type="published" when="1982"></date><biblScope unit="volume">91</biblScope><biblScope unit="supplement">C</biblScope><biblScope unit="page" from="373">373</biblScope><biblScope unit="page" to="385">385</biblScope></imprint></monogr></biblStruct></sourceDesc></fileDesc><profileDesc><creation><date>1982</date></creation><langUsage><language ident="en">en</language></langUsage><abstract xml:lang="en"><p>Abstract: Computation of the electric field gradient at a nucleus and of the corresponding nuclear quadrupole coupling constant by means of Slater orbitals using semiempirical quantum chemical techniques is reexamined. A procedure for accurately computing the tricentric integrals occurring in the electric field gradient is developed. A series of computed coupling constants relative to 2H, 14N and 0O nuclei in simple molecules is presented. Quantitative agreement with experimental data is poor but the coupling constants are similar to those obtained by ab initio computations using limited basis sets. The results are discussed with a view to determining the field of application of standard semiempirical techniques in nuclear quadrupole coupling problems.</p></abstract></profileDesc><revisionDesc><change when="1982">Published</change></revisionDesc></teiHeader></istex:fulltextTEI><json:item><extension>txt</extension><original>false</original><mimetype>text/plain</mimetype><uri>https://api.istex.fr/ark:/67375/6H6-QH4NTR45-B/fulltext.txt</uri></json:item></fulltext><metadata><istex:metadataXml wicri:clean="Elsevier, elements deleted: tail"><istex:xmlDeclaration>version="1.0" encoding="utf-8"</istex:xmlDeclaration><istex:docType PUBLIC="-//ES//DTD journal article DTD version 4.5.2//EN//XML" URI="art452.dtd" name="istex:docType"></istex:docType><istex:document><converted-article version="4.5.2" docsubtype="fla"><item-info><jid>MOLSTR</jid><aid>82901909</aid><ce:pii>0022-2860(82)90190-9</ce:pii><ce:doi>10.1016/0022-2860(82)90190-9</ce:doi><ce:copyright type="unknown" year="1982"></ce:copyright></item-info><head><ce:title>Computation of nuclear quadrupole coupling constants by semiempirical quantum chemical techniques</ce:title><ce:author-group><ce:author><ce:given-name>Manuel F.</ce:given-name><ce:surname>Ruiz Lopez</ce:surname></ce:author><ce:author><ce:given-name>Daniel</ce:given-name><ce:surname>Rinaldi</ce:surname></ce:author><ce:author><ce:given-name>Jean-Louis</ce:given-name><ce:surname>Rivail</ce:surname><ce:cross-ref refid="COR1"><ce:sup>∗</ce:sup></ce:cross-ref></ce:author><ce:affiliation><ce:textfn>Laboratoire de Chimie théorique<ce:cross-ref refid="FN1"><ce:sup>∗∗</ce:sup></ce:cross-ref><ce:footnote id="FN1"><ce:label>∗∗</ce:label><ce:note-para>Equipe de Recherche Associée au CNRS n 22.</ce:note-para></ce:footnote>, Uniuersité de Nancy I, Faculté des Sciences, Boîte Postale no. 239, 54506 Vandoeuure-les-Nancy, France</ce:textfn></ce:affiliation><ce:correspondence id="COR1"><ce:label>∗</ce:label><ce:text>Author for correspondence.</ce:text></ce:correspondence></ce:author-group><ce:date-received day="19" month="3" year="1982"></ce:date-received><ce:date-accepted day="14" month="4" year="1982"></ce:date-accepted><ce:abstract><ce:section-title>Abstract</ce:section-title><ce:abstract-sec><ce:simple-para>Computation of the electric field gradient at a nucleus and of the corresponding nuclear quadrupole coupling constant by means of Slater orbitals using semiempirical quantum chemical techniques is reexamined. A procedure for accurately computing the tricentric integrals occurring in the electric field gradient is developed. A series of computed coupling constants relative to <ce:sup loc="pre">2</ce:sup>H, <ce:sup loc="pre">14</ce:sup>N and <ce:sup loc="pre">0</ce:sup>O nuclei in simple molecules is presented. Quantitative agreement with experimental data is poor but the coupling constants are similar to those obtained by ab initio computations using limited basis sets. The results are discussed with a view to determining the field of application of standard semiempirical techniques in nuclear quadrupole coupling problems.</ce:simple-para></ce:abstract-sec></ce:abstract></head></converted-article></istex:document></istex:metadataXml><mods version="3.6"><titleInfo><title>Computation of nuclear quadrupole coupling constants by semiempirical quantum chemical techniques</title></titleInfo><titleInfo type="alternative" contentType="CDATA"><title>Computation of nuclear quadrupole coupling constants by semiempirical quantum chemical techniques</title></titleInfo><name type="personal"><namePart type="given">Manuel F.</namePart><namePart type="family">Ruiz Lopez</namePart><affiliation>Laboratoire de Chimie théorique, Uniuersité de Nancy I, Faculté des Sciences, Boîte Postale no. 239, 54506 Vandoeuure-les-Nancy, France</affiliation><role><roleTerm type="text">author</roleTerm></role></name><name type="personal"><namePart type="given">Daniel</namePart><namePart type="family">Rinaldi</namePart><affiliation>Laboratoire de Chimie théorique, Uniuersité de Nancy I, Faculté des Sciences, Boîte Postale no. 239, 54506 Vandoeuure-les-Nancy, France</affiliation><role><roleTerm type="text">author</roleTerm></role></name><name type="personal"><namePart type="given">Jean-Louis</namePart><namePart type="family">Rivail</namePart><affiliation>Laboratoire de Chimie théorique, Uniuersité de Nancy I, Faculté des Sciences, Boîte Postale no. 239, 54506 Vandoeuure-les-Nancy, France</affiliation><description>Author for correspondence.</description><role><roleTerm type="text">author</roleTerm></role></name><typeOfResource>text</typeOfResource><genre type="research-article" displayLabel="Full-length article" authority="ISTEX" authorityURI="https://content-type.data.istex.fr" valueURI="https://content-type.data.istex.fr/ark:/67375/XTP-1JC4F85T-7">research-article</genre><originInfo><publisher>ELSEVIER</publisher><dateIssued encoding="w3cdtf">1982</dateIssued><copyrightDate encoding="w3cdtf">1982</copyrightDate></originInfo><language><languageTerm type="code" authority="iso639-2b">eng</languageTerm><languageTerm type="code" authority="rfc3066">en</languageTerm></language><abstract lang="en">Abstract: Computation of the electric field gradient at a nucleus and of the corresponding nuclear quadrupole coupling constant by means of Slater orbitals using semiempirical quantum chemical techniques is reexamined. A procedure for accurately computing the tricentric integrals occurring in the electric field gradient is developed. A series of computed coupling constants relative to 2H, 14N and 0O nuclei in simple molecules is presented. Quantitative agreement with experimental data is poor but the coupling constants are similar to those obtained by ab initio computations using limited basis sets. The results are discussed with a view to determining the field of application of standard semiempirical techniques in nuclear quadrupole coupling problems.</abstract><relatedItem type="host"><titleInfo><title>Journal of Molecular Structure</title></titleInfo><titleInfo type="abbreviated"><title>MOLSTR</title></titleInfo><genre type="journal" authority="ISTEX" authorityURI="https://publication-type.data.istex.fr" valueURI="https://publication-type.data.istex.fr/ark:/67375/JMC-0GLKJH51-B">journal</genre><originInfo><publisher>ELSEVIER</publisher><dateIssued encoding="w3cdtf">1982</dateIssued></originInfo><identifier type="ISSN">0022-2860</identifier><identifier type="PII">S0022-2860(00)X0535-2</identifier><part><date>1982</date><detail type="volume"><number>91</number><caption>vol.</caption></detail><detail type="supplement"><number>C</number><caption>Suppl.</caption></detail><extent unit="issue-pages"><start>1</start><end>400</end></extent><extent unit="pages"><start>373</start><end>385</end></extent></part></relatedItem><identifier type="istex">C4D3594687C2A304ED92E72B6365CE7841517F09</identifier><identifier type="ark">ark:/67375/6H6-QH4NTR45-B</identifier><identifier type="DOI">10.1016/0022-2860(82)90190-9</identifier><identifier type="PII">0022-2860(82)90190-9</identifier><recordInfo><recordContentSource authority="ISTEX" authorityURI="https://loaded-corpus.data.istex.fr" valueURI="https://loaded-corpus.data.istex.fr/ark:/67375/XBH-HKKZVM7B-M">elsevier</recordContentSource></recordInfo></mods><json:item><extension>json</extension><original>false</original><mimetype>application/json</mimetype><uri>https://api.istex.fr/ark:/67375/6H6-QH4NTR45-B/record.json</uri></json:item></metadata><serie></serie></istex></record>Pour manipuler ce document sous Unix (Dilib)
EXPLOR_STEP=$WICRI_ROOT/Wicri/Lorraine/explor/InforLorV4/Data/Istex/Corpus
HfdSelect -h $EXPLOR_STEP/biblio.hfd -nk 002E73 | SxmlIndent | more
Ou
HfdSelect -h $EXPLOR_AREA/Data/Istex/Corpus/biblio.hfd -nk 002E73 | SxmlIndent | more
Pour mettre un lien sur cette page dans le réseau Wicri
{{Explor lien
|wiki= Wicri/Lorraine
|area= InforLorV4
|flux= Istex
|étape= Corpus
|type= RBID
|clé= ISTEX:C4D3594687C2A304ED92E72B6365CE7841517F09
|texte= Computation of nuclear quadrupole coupling constants by semiempirical quantum chemical techniques
}}
| This area was generated with Dilib version V0.6.33. |  |