Electronic states and nature of bonding in the molecule YN by all-electron ab initio CASSCF calculations
In the present work, we present results of all‐electron ab initio CASSCF calculations of nine electronic states of the molecule YN. Also reported are the spectroscopic constants derived on the basis of the calculated potential energies. The predicted electronic ground state is 1∑+, and this state is...
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| Veröffentlicht in: | International journal of quantum chemistry 1993, Vol.46 (1), p.145-157 |
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| container_title | International journal of quantum chemistry |
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| creator | Shim, Irene Gingerich, Karl A. |
| description | In the present work, we present results of all‐electron ab initio CASSCF calculations of nine electronic states of the molecule YN. Also reported are the spectroscopic constants derived on the basis of the calculated potential energies. The predicted electronic ground state is 1∑+, and this state is found to be separated from the excited states 3∑+, 3Π, and 1Π by 5177, 9290, and 9915 cm−1, respectively. The chemical bond in the YN molecule is polar with charge transfer from Y to N, giving rise to a dipole moment of 8.19 Debye at 3.3 au in the 1∑+ ground state is basically a double bond composed of two π bonds. The dissociation energy of the YN molecule has been derived as 4.59 eV. © 1993 John Wiley & Sons, Inc. |
| doi_str_mv | 10.1002/qua.560460115 |
| format | Article |
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Also reported are the spectroscopic constants derived on the basis of the calculated potential energies. The predicted electronic ground state is 1∑+, and this state is found to be separated from the excited states 3∑+, 3Π, and 1Π by 5177, 9290, and 9915 cm−1, respectively. The chemical bond in the YN molecule is polar with charge transfer from Y to N, giving rise to a dipole moment of 8.19 Debye at 3.3 au in the 1∑+ ground state is basically a double bond composed of two π bonds. The dissociation energy of the YN molecule has been derived as 4.59 eV. © 1993 John Wiley & Sons, Inc.</description><identifier>ISSN: 0020-7608</identifier><identifier>EISSN: 1097-461X</identifier><identifier>DOI: 10.1002/qua.560460115</identifier><identifier>CODEN: IJQCB2</identifier><language>eng</language><publisher>New York: John Wiley & Sons, Inc</publisher><subject>400201 - Chemical & Physicochemical Properties ; Atomic and molecular physics ; BONDING ; DIPOLE MOMENTS ; DISSOCIATION ENERGY ; Electron correlation calculations for atoms and molecules ; ELECTRONIC STRUCTURE ; Electronic structure of atoms, molecules and their ions: theory ; ENERGY ; ENERGY LEVELS ; Exact sciences and technology ; EXCITED STATES ; FABRICATION ; GROUND STATES ; INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY ; JOINING ; MATHEMATICAL MODELS ; NITRIDES ; NITROGEN COMPOUNDS ; Physics ; PNICTIDES ; SELF-CONSISTENT FIELD ; TRANSITION ELEMENT COMPOUNDS ; YTTRIUM COMPOUNDS ; YTTRIUM NITRIDES</subject><ispartof>International journal of quantum chemistry, 1993, Vol.46 (1), p.145-157</ispartof><rights>Copyright © 1993 John Wiley & Sons, Inc.</rights><rights>1993 INIST-CNRS</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c2945-a0f8f865fb13613d2a06b9766a3fcfa63d37ea850afbd2024934b91040803de83</citedby><cites>FETCH-LOGICAL-c2945-a0f8f865fb13613d2a06b9766a3fcfa63d37ea850afbd2024934b91040803de83</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.560460115$$EPDF$$P50$$Gwiley$$H</linktopdf><linktohtml>$$Uhttps://onlinelibrary.wiley.com/doi/full/10.1002%2Fqua.560460115$$EHTML$$P50$$Gwiley$$H</linktohtml><link.rule.ids>230,309,310,314,777,781,786,787,882,1412,4010,4036,4037,23911,23912,25121,27904,27905,27906,45555,45556</link.rule.ids><backlink>$$Uhttp://pascal-francis.inist.fr/vibad/index.php?action=getRecordDetail&idt=4697734$$DView record in Pascal Francis$$Hfree_for_read</backlink><backlink>$$Uhttps://www.osti.gov/biblio/6216714$$D View this record in Osti.gov$$Hfree_for_read</backlink></links><search><creatorcontrib>Shim, Irene</creatorcontrib><creatorcontrib>Gingerich, Karl A.</creatorcontrib><title>Electronic states and nature of bonding in the molecule YN by all-electron ab initio CASSCF calculations</title><title>International journal of quantum chemistry</title><addtitle>Int. J. Quantum Chem</addtitle><description>In the present work, we present results of all‐electron ab initio CASSCF calculations of nine electronic states of the molecule YN. Also reported are the spectroscopic constants derived on the basis of the calculated potential energies. The predicted electronic ground state is 1∑+, and this state is found to be separated from the excited states 3∑+, 3Π, and 1Π by 5177, 9290, and 9915 cm−1, respectively. The chemical bond in the YN molecule is polar with charge transfer from Y to N, giving rise to a dipole moment of 8.19 Debye at 3.3 au in the 1∑+ ground state is basically a double bond composed of two π bonds. The dissociation energy of the YN molecule has been derived as 4.59 eV. © 1993 John Wiley & Sons, Inc.</description><subject>400201 - Chemical & Physicochemical Properties</subject><subject>Atomic and molecular physics</subject><subject>BONDING</subject><subject>DIPOLE MOMENTS</subject><subject>DISSOCIATION ENERGY</subject><subject>Electron correlation calculations for atoms and molecules</subject><subject>ELECTRONIC STRUCTURE</subject><subject>Electronic structure of atoms, molecules and their ions: theory</subject><subject>ENERGY</subject><subject>ENERGY LEVELS</subject><subject>Exact sciences and technology</subject><subject>EXCITED STATES</subject><subject>FABRICATION</subject><subject>GROUND STATES</subject><subject>INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY</subject><subject>JOINING</subject><subject>MATHEMATICAL MODELS</subject><subject>NITRIDES</subject><subject>NITROGEN COMPOUNDS</subject><subject>Physics</subject><subject>PNICTIDES</subject><subject>SELF-CONSISTENT FIELD</subject><subject>TRANSITION ELEMENT COMPOUNDS</subject><subject>YTTRIUM COMPOUNDS</subject><subject>YTTRIUM NITRIDES</subject><issn>0020-7608</issn><issn>1097-461X</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>1993</creationdate><recordtype>article</recordtype><recordid>eNp9kEFPGzEQhS1UpKaUY-9WxXVhvN61d49RFKAKAkWAaHOxZr02cdl4w9oRzb_HKFHEqaeRZr558-YR8oPBOQPIL143eF4KKAQwVh6REYNaZoVgv7-QUZpDJgVUX8m3EP4CgOBCjshy2hkdh947TUPEaAJF31KPcTMY2lva9L51_pk6T-PS0FWf-E1n6J9b2mwpdl1m9goUm0S56Ho6Gd_fTy6pxi6xmDo-fCfHFrtgTvf1hDxeTh8m19nN3dWvyfgm03ldlBmCrWwlStswLhhvcwTR1FII5FZbFLzl0mBVAtqmzSEval40NYMCKuCtqfgJ-bnT7UN0KmgXjV7q3vtkUomcCcmKBGU7SA99CIOxaj24FQ5bxUB9ZKlSluqQZeLPdvwaQ3rKDui1C4elQtRS8g9ZucPeXGe2_9dU88fx5wN7Qy5E8--wicOLEpLLUj3dXqnFnM3ms9lClfwdsWaTFQ</recordid><startdate>1993</startdate><enddate>1993</enddate><creator>Shim, Irene</creator><creator>Gingerich, Karl A.</creator><general>John Wiley & Sons, Inc</general><general>John Wiley & Sons</general><scope>BSCLL</scope><scope>IQODW</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>OTOTI</scope></search><sort><creationdate>1993</creationdate><title>Electronic states and nature of bonding in the molecule YN by all-electron ab initio CASSCF calculations</title><author>Shim, Irene ; Gingerich, Karl A.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c2945-a0f8f865fb13613d2a06b9766a3fcfa63d37ea850afbd2024934b91040803de83</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>1993</creationdate><topic>400201 - Chemical & Physicochemical Properties</topic><topic>Atomic and molecular physics</topic><topic>BONDING</topic><topic>DIPOLE MOMENTS</topic><topic>DISSOCIATION ENERGY</topic><topic>Electron correlation calculations for atoms and molecules</topic><topic>ELECTRONIC STRUCTURE</topic><topic>Electronic structure of atoms, molecules and their ions: theory</topic><topic>ENERGY</topic><topic>ENERGY LEVELS</topic><topic>Exact sciences and technology</topic><topic>EXCITED STATES</topic><topic>FABRICATION</topic><topic>GROUND STATES</topic><topic>INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY</topic><topic>JOINING</topic><topic>MATHEMATICAL MODELS</topic><topic>NITRIDES</topic><topic>NITROGEN COMPOUNDS</topic><topic>Physics</topic><topic>PNICTIDES</topic><topic>SELF-CONSISTENT FIELD</topic><topic>TRANSITION ELEMENT COMPOUNDS</topic><topic>YTTRIUM COMPOUNDS</topic><topic>YTTRIUM NITRIDES</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Shim, Irene</creatorcontrib><creatorcontrib>Gingerich, Karl A.</creatorcontrib><collection>Istex</collection><collection>Pascal-Francis</collection><collection>CrossRef</collection><collection>OSTI.GOV</collection><jtitle>International journal of quantum chemistry</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Shim, Irene</au><au>Gingerich, Karl A.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Electronic states and nature of bonding in the molecule YN by all-electron ab initio CASSCF calculations</atitle><jtitle>International journal of quantum chemistry</jtitle><addtitle>Int. J. Quantum Chem</addtitle><date>1993</date><risdate>1993</risdate><volume>46</volume><issue>1</issue><spage>145</spage><epage>157</epage><pages>145-157</pages><issn>0020-7608</issn><eissn>1097-461X</eissn><coden>IJQCB2</coden><abstract>In the present work, we present results of all‐electron ab initio CASSCF calculations of nine electronic states of the molecule YN. Also reported are the spectroscopic constants derived on the basis of the calculated potential energies. The predicted electronic ground state is 1∑+, and this state is found to be separated from the excited states 3∑+, 3Π, and 1Π by 5177, 9290, and 9915 cm−1, respectively. The chemical bond in the YN molecule is polar with charge transfer from Y to N, giving rise to a dipole moment of 8.19 Debye at 3.3 au in the 1∑+ ground state is basically a double bond composed of two π bonds. The dissociation energy of the YN molecule has been derived as 4.59 eV. © 1993 John Wiley & Sons, Inc.</abstract><cop>New York</cop><pub>John Wiley & Sons, Inc</pub><doi>10.1002/qua.560460115</doi><tpages>13</tpages></addata></record> |
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| identifier | ISSN: 0020-7608 |
| ispartof | International journal of quantum chemistry, 1993, Vol.46 (1), p.145-157 |
| issn | 0020-7608 1097-461X |
| language | eng |
| recordid | cdi_osti_scitechconnect_6216714 |
| source | Wiley Online Library Journals Frontfile Complete |
| subjects | 400201 - Chemical & Physicochemical Properties Atomic and molecular physics BONDING DIPOLE MOMENTS DISSOCIATION ENERGY Electron correlation calculations for atoms and molecules ELECTRONIC STRUCTURE Electronic structure of atoms, molecules and their ions: theory ENERGY ENERGY LEVELS Exact sciences and technology EXCITED STATES FABRICATION GROUND STATES INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY JOINING MATHEMATICAL MODELS NITRIDES NITROGEN COMPOUNDS Physics PNICTIDES SELF-CONSISTENT FIELD TRANSITION ELEMENT COMPOUNDS YTTRIUM COMPOUNDS YTTRIUM NITRIDES |
| title | Electronic states and nature of bonding in the molecule YN by all-electron ab initio CASSCF calculations |
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