Theoretical study on the ground state of the polar alkali-metal-barium molecules: potential energy curve and permanent dipole moment
In this paper, we systematically investigate the electronic structure for the (2)Σ(+) ground state of the polar alkali-metal-alkaline-earth-metal molecules BaAlk (Alk = Li, Na, K, Rb, and Cs). Potential energy curves and permanent dipole moments (PDMs) are determined using power quantum chemistry co...
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| Veröffentlicht in: | The Journal of chemical physics 2015-01, Vol.142 (3), p.034308-034308 |
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| container_title | The Journal of chemical physics |
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| creator | Gou, Dezhi Kuang, Xiaoyu Gao, Yufeng Huo, Dongming |
| description | In this paper, we systematically investigate the electronic structure for the (2)Σ(+) ground state of the polar alkali-metal-alkaline-earth-metal molecules BaAlk (Alk = Li, Na, K, Rb, and Cs). Potential energy curves and permanent dipole moments (PDMs) are determined using power quantum chemistry complete active space self-consistent field and multi-reference configuration interaction methods. Basic spectroscopic constants are derived from ro-vibrational bound state calculation. From the calculations, it is shown that BaK, BaRb, and BaCs molecules have moderate values of PDM at the equilibrium bond distance (BaK:1.62 D, BaRb:3.32 D, and BaCs:4.02 D). Besides, the equilibrium bond length (4.93 Å and 5.19 Å) and dissociation energy (0.1825 eV and 0.1817 eV) for the BaRb and BaCs are also obtained. |
| doi_str_mv | 10.1063/1.4906049 |
| format | Article |
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Potential energy curves and permanent dipole moments (PDMs) are determined using power quantum chemistry complete active space self-consistent field and multi-reference configuration interaction methods. Basic spectroscopic constants are derived from ro-vibrational bound state calculation. From the calculations, it is shown that BaK, BaRb, and BaCs molecules have moderate values of PDM at the equilibrium bond distance (BaK:1.62 D, BaRb:3.32 D, and BaCs:4.02 D). Besides, the equilibrium bond length (4.93 Å and 5.19 Å) and dissociation energy (0.1825 eV and 0.1817 eV) for the BaRb and BaCs are also obtained.</description><identifier>ISSN: 0021-9606</identifier><identifier>EISSN: 1089-7690</identifier><identifier>DOI: 10.1063/1.4906049</identifier><identifier>PMID: 25612710</identifier><language>eng</language><publisher>United States: American Institute of Physics</publisher><subject>Alkali metals ; BARIUM ; BOND LENGTHS ; BOUND STATE ; CESIUM ; CHEMISTRY ; CONFIGURATION INTERACTION ; DIAGRAMS ; DIPOLE MOMENTS ; DISSOCIATION ENERGY ; ELECTRONIC STRUCTURE ; Energy of dissociation ; EQUILIBRIUM ; EV RANGE ; Free energy ; Ground state ; GROUND STATES ; Heat of formation ; INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY ; INTERMETALLIC COMPOUNDS ; LITHIUM ; Mathematical analysis ; MOLECULES ; Organic chemistry ; Physics ; POTENTIAL ENERGY ; Quantum chemistry ; SELF-CONSISTENT FIELD</subject><ispartof>The Journal of chemical physics, 2015-01, Vol.142 (3), p.034308-034308</ispartof><rights>2015 AIP Publishing LLC.</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c376t-876ac028fdff9cfbaa0bccaf1f0de23e624dba5806cbb938f8106c3336e204993</citedby><cites>FETCH-LOGICAL-c376t-876ac028fdff9cfbaa0bccaf1f0de23e624dba5806cbb938f8106c3336e204993</cites><orcidid>0000-0002-8703-761X</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>230,314,780,784,885,27924,27925</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/25612710$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink><backlink>$$Uhttps://www.osti.gov/biblio/22416015$$D View this record in Osti.gov$$Hfree_for_read</backlink></links><search><creatorcontrib>Gou, Dezhi</creatorcontrib><creatorcontrib>Kuang, Xiaoyu</creatorcontrib><creatorcontrib>Gao, Yufeng</creatorcontrib><creatorcontrib>Huo, Dongming</creatorcontrib><title>Theoretical study on the ground state of the polar alkali-metal-barium molecules: potential energy curve and permanent dipole moment</title><title>The Journal of chemical physics</title><addtitle>J Chem Phys</addtitle><description>In this paper, we systematically investigate the electronic structure for the (2)Σ(+) ground state of the polar alkali-metal-alkaline-earth-metal molecules BaAlk (Alk = Li, Na, K, Rb, and Cs). Potential energy curves and permanent dipole moments (PDMs) are determined using power quantum chemistry complete active space self-consistent field and multi-reference configuration interaction methods. Basic spectroscopic constants are derived from ro-vibrational bound state calculation. From the calculations, it is shown that BaK, BaRb, and BaCs molecules have moderate values of PDM at the equilibrium bond distance (BaK:1.62 D, BaRb:3.32 D, and BaCs:4.02 D). Besides, the equilibrium bond length (4.93 Å and 5.19 Å) and dissociation energy (0.1825 eV and 0.1817 eV) for the BaRb and BaCs are also obtained.</description><subject>Alkali metals</subject><subject>BARIUM</subject><subject>BOND LENGTHS</subject><subject>BOUND STATE</subject><subject>CESIUM</subject><subject>CHEMISTRY</subject><subject>CONFIGURATION INTERACTION</subject><subject>DIAGRAMS</subject><subject>DIPOLE MOMENTS</subject><subject>DISSOCIATION ENERGY</subject><subject>ELECTRONIC STRUCTURE</subject><subject>Energy of dissociation</subject><subject>EQUILIBRIUM</subject><subject>EV RANGE</subject><subject>Free energy</subject><subject>Ground state</subject><subject>GROUND STATES</subject><subject>Heat of formation</subject><subject>INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY</subject><subject>INTERMETALLIC COMPOUNDS</subject><subject>LITHIUM</subject><subject>Mathematical analysis</subject><subject>MOLECULES</subject><subject>Organic chemistry</subject><subject>Physics</subject><subject>POTENTIAL ENERGY</subject><subject>Quantum chemistry</subject><subject>SELF-CONSISTENT FIELD</subject><issn>0021-9606</issn><issn>1089-7690</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2015</creationdate><recordtype>article</recordtype><recordid>eNpFkctuFDEQRS0EIpPAgh9AltiQRYfyY9zd7KKIlxSJTVhbbnc54-BuD34gzZ4PxzBDWFlVdXxk1yXkFYMrBkq8Y1dyBAVyfEI2DIax69UIT8kGgLNuVKDOyHnODwDAei6fkzO-VYz3DDbk190OY8LirQk0lzofaFxp2SG9T7Guc-uZgjS6v719DCZRE76b4LsFiwndZJKvC11iQFsD5vcNKrgW33y4Yro_UFvTT6SmyfaYFrO2KZ19c2G7trTqBXnmTMj48nRekG8fP9zdfO5uv376cnN921nRq9INvTIW-OBm50brJmNgstY45mBGLlBxOU9mO4Cy0zSKwQ1tO1YIoZC35Yzigrw5emMuXmfrC9qdjeuKtmjOJVPAto16e6T2Kf6omItefLYYQnt5rFkzteUSBqHkf-Ej-hBrWtsfNGdcjpJJpRp1eaRsijkndHqf_GLSQTPQfwLUTJ8CbOzrk7FOC86P5L_ExG9UVJZ5</recordid><startdate>20150121</startdate><enddate>20150121</enddate><creator>Gou, Dezhi</creator><creator>Kuang, Xiaoyu</creator><creator>Gao, Yufeng</creator><creator>Huo, Dongming</creator><general>American Institute of Physics</general><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>8FD</scope><scope>H8D</scope><scope>L7M</scope><scope>7X8</scope><scope>OTOTI</scope><orcidid>https://orcid.org/0000-0002-8703-761X</orcidid></search><sort><creationdate>20150121</creationdate><title>Theoretical study on the ground state of the polar alkali-metal-barium molecules: potential energy curve and permanent dipole moment</title><author>Gou, Dezhi ; Kuang, Xiaoyu ; Gao, Yufeng ; Huo, Dongming</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c376t-876ac028fdff9cfbaa0bccaf1f0de23e624dba5806cbb938f8106c3336e204993</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2015</creationdate><topic>Alkali metals</topic><topic>BARIUM</topic><topic>BOND LENGTHS</topic><topic>BOUND STATE</topic><topic>CESIUM</topic><topic>CHEMISTRY</topic><topic>CONFIGURATION INTERACTION</topic><topic>DIAGRAMS</topic><topic>DIPOLE MOMENTS</topic><topic>DISSOCIATION ENERGY</topic><topic>ELECTRONIC STRUCTURE</topic><topic>Energy of dissociation</topic><topic>EQUILIBRIUM</topic><topic>EV RANGE</topic><topic>Free energy</topic><topic>Ground state</topic><topic>GROUND STATES</topic><topic>Heat of formation</topic><topic>INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY</topic><topic>INTERMETALLIC COMPOUNDS</topic><topic>LITHIUM</topic><topic>Mathematical analysis</topic><topic>MOLECULES</topic><topic>Organic chemistry</topic><topic>Physics</topic><topic>POTENTIAL ENERGY</topic><topic>Quantum chemistry</topic><topic>SELF-CONSISTENT FIELD</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Gou, Dezhi</creatorcontrib><creatorcontrib>Kuang, Xiaoyu</creatorcontrib><creatorcontrib>Gao, Yufeng</creatorcontrib><creatorcontrib>Huo, Dongming</creatorcontrib><collection>PubMed</collection><collection>CrossRef</collection><collection>Technology Research Database</collection><collection>Aerospace Database</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>MEDLINE - Academic</collection><collection>OSTI.GOV</collection><jtitle>The Journal of chemical physics</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Gou, Dezhi</au><au>Kuang, Xiaoyu</au><au>Gao, Yufeng</au><au>Huo, Dongming</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Theoretical study on the ground state of the polar alkali-metal-barium molecules: potential energy curve and permanent dipole moment</atitle><jtitle>The Journal of chemical physics</jtitle><addtitle>J Chem Phys</addtitle><date>2015-01-21</date><risdate>2015</risdate><volume>142</volume><issue>3</issue><spage>034308</spage><epage>034308</epage><pages>034308-034308</pages><issn>0021-9606</issn><eissn>1089-7690</eissn><abstract>In this paper, we systematically investigate the electronic structure for the (2)Σ(+) ground state of the polar alkali-metal-alkaline-earth-metal molecules BaAlk (Alk = Li, Na, K, Rb, and Cs). Potential energy curves and permanent dipole moments (PDMs) are determined using power quantum chemistry complete active space self-consistent field and multi-reference configuration interaction methods. Basic spectroscopic constants are derived from ro-vibrational bound state calculation. From the calculations, it is shown that BaK, BaRb, and BaCs molecules have moderate values of PDM at the equilibrium bond distance (BaK:1.62 D, BaRb:3.32 D, and BaCs:4.02 D). Besides, the equilibrium bond length (4.93 Å and 5.19 Å) and dissociation energy (0.1825 eV and 0.1817 eV) for the BaRb and BaCs are also obtained.</abstract><cop>United States</cop><pub>American Institute of Physics</pub><pmid>25612710</pmid><doi>10.1063/1.4906049</doi><tpages>1</tpages><orcidid>https://orcid.org/0000-0002-8703-761X</orcidid><oa>free_for_read</oa></addata></record> |
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| subjects | Alkali metals BARIUM BOND LENGTHS BOUND STATE CESIUM CHEMISTRY CONFIGURATION INTERACTION DIAGRAMS DIPOLE MOMENTS DISSOCIATION ENERGY ELECTRONIC STRUCTURE Energy of dissociation EQUILIBRIUM EV RANGE Free energy Ground state GROUND STATES Heat of formation INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY INTERMETALLIC COMPOUNDS LITHIUM Mathematical analysis MOLECULES Organic chemistry Physics POTENTIAL ENERGY Quantum chemistry SELF-CONSISTENT FIELD |
| title | Theoretical study on the ground state of the polar alkali-metal-barium molecules: potential energy curve and permanent dipole moment |
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