Electronic states of MgO: Spectroscopy, predissociation, and cold atomic Mg and O production
We used multiconfigurational methods and a large basis set to compute the potential energy curves of the valence and valence-Rydberg electronic states of MgO molecule. New bound electronic states are found. Using these highly correlated wave functions, we evaluated their mutual spin-orbit couplings...
Gespeichert in:
| Veröffentlicht in: | The Journal of chemical physics 2010-10, Vol.133 (14), p.144302-144302-12 |
|---|---|
| Hauptverfasser: | , , , , |
| Format: | Artikel |
| Sprache: | eng |
| Schlagworte: | |
| Online-Zugang: | Volltext |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| container_end_page | 144302-12 |
|---|---|
| container_issue | 14 |
| container_start_page | 144302 |
| container_title | The Journal of chemical physics |
| container_volume | 133 |
| creator | Maatouk, A. Ben Houria, A. Yazidi, O. Jaidane, N. Hochlaf, M. |
| description | We used multiconfigurational methods and a large basis set to compute the potential energy curves of the valence and valence-Rydberg electronic states of MgO molecule. New bound electronic states are found. Using these highly correlated wave functions, we evaluated their mutual spin-orbit couplings and transition moment integrals. For the bound electronic states of MgO, we deduced an accurate set of spectroscopic constants that agree remarkably well with experimental results. Moreover, our potentials, transition moments, and spin-orbit coupling evolutions are incorporated into Fermi golden rule calculations to deduce the radiative lifetimes of
MgO
(
B
Σ
1
+
)
rovibrational levels and the natural lifetimes of
MgO
(
A
Π
1
)
vibrational levels, where a good agreement is found with experimental values. Finally, we suggest new routes for the production of cold Mg and O atoms and cold MgO molecules. |
| doi_str_mv | 10.1063/1.3498900 |
| format | Article |
| fullrecord | <record><control><sourceid>proquest_osti_</sourceid><recordid>TN_cdi_osti_scitechconnect_21559927</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>759131003</sourcerecordid><originalsourceid>FETCH-LOGICAL-c401t-bf4dc03b6f88182bb1f49a97de1a1c0fc2a3a313e843c3311121083ddc9f76063</originalsourceid><addsrcrecordid>eNp1kcFq3DAQhkVoabZJD3mBYuihFOJkRvLaVg-FENImsGEPbW8FIY-kRMVrbS1tIG8f7XqbnHISjL754J-fsROEM4RanOOZqGQrAQ7YDKGVZVNLeMNmABxLWUN9yN7H-BcAsOHVO3bIQVZSyvmM_bnqLaUxDJ6KmHSysQiuuL1bfi1-rnc_kcL68bRYj9b4GAN5nXwYTgs9mIJCbwqdwipv397tRstMBrOhLXTM3jrdR_th_x6x39-vfl1el4vlj5vLi0VJFWAqO1cZAtHVrm2x5V2HrpJaNsaiRgJHXAstUNi2EiQEIvKcUhhD0jU5nThinyZviMmrSD5ZuqcwDDmA4jifS8mbTH2ZqHvdq_XoV3p8VEF7dX2xUNsZQC1524oHzOznic1h_m1sTGrlI9m-14MNm6iauUSBAOLFSvlUcbTuWY2gtu0oVPt2Mvtxb910K2ueyf91ZODbBGwz7O78uu2lODUVp4ITT5JSnPU</addsrcrecordid><sourcetype>Open Access Repository</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>759131003</pqid></control><display><type>article</type><title>Electronic states of MgO: Spectroscopy, predissociation, and cold atomic Mg and O production</title><source>AIP Journals Complete</source><source>AIP Digital Archive</source><source>Alma/SFX Local Collection</source><creator>Maatouk, A. ; Ben Houria, A. ; Yazidi, O. ; Jaidane, N. ; Hochlaf, M.</creator><creatorcontrib>Maatouk, A. ; Ben Houria, A. ; Yazidi, O. ; Jaidane, N. ; Hochlaf, M.</creatorcontrib><description>We used multiconfigurational methods and a large basis set to compute the potential energy curves of the valence and valence-Rydberg electronic states of MgO molecule. New bound electronic states are found. Using these highly correlated wave functions, we evaluated their mutual spin-orbit couplings and transition moment integrals. For the bound electronic states of MgO, we deduced an accurate set of spectroscopic constants that agree remarkably well with experimental results. Moreover, our potentials, transition moments, and spin-orbit coupling evolutions are incorporated into Fermi golden rule calculations to deduce the radiative lifetimes of
MgO
(
B
Σ
1
+
)
rovibrational levels and the natural lifetimes of
MgO
(
A
Π
1
)
vibrational levels, where a good agreement is found with experimental values. Finally, we suggest new routes for the production of cold Mg and O atoms and cold MgO molecules.</description><identifier>ISSN: 0021-9606</identifier><identifier>EISSN: 1089-7690</identifier><identifier>DOI: 10.1063/1.3498900</identifier><identifier>PMID: 20949995</identifier><identifier>CODEN: JCPSA6</identifier><language>eng</language><publisher>United States: American Institute of Physics</publisher><subject>ALKALINE EARTH METAL COMPOUNDS ; ATOMIC AND MOLECULAR PHYSICS ; ATOMS ; CHALCOGENIDES ; Classical Physics ; CONFIGURATION INTERACTION ; COUPLING ; DISSOCIATION ; ENERGY ; ENERGY LEVELS ; EXCITED STATES ; FERMI RESONANCE ; FUNCTIONS ; INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY ; INTERMEDIATE COUPLING ; L-S COUPLING ; LIFETIME ; MAGNESIUM COMPOUNDS ; MAGNESIUM OXIDES ; MOLECULES ; OXIDES ; OXYGEN COMPOUNDS ; Physics ; POTENTIAL ENERGY ; POTENTIALS ; PREDISSOCIATION ; RESONANCE ; RYDBERG STATES ; SPECTROSCOPY ; SURFACES ; WAVE FUNCTIONS</subject><ispartof>The Journal of chemical physics, 2010-10, Vol.133 (14), p.144302-144302-12</ispartof><rights>2010 American Institute of Physics</rights><rights>Distributed under a Creative Commons Attribution 4.0 International License</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c401t-bf4dc03b6f88182bb1f49a97de1a1c0fc2a3a313e843c3311121083ddc9f76063</citedby><cites>FETCH-LOGICAL-c401t-bf4dc03b6f88182bb1f49a97de1a1c0fc2a3a313e843c3311121083ddc9f76063</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>230,314,780,784,794,885,1559,4512,27924,27925</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/20949995$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink><backlink>$$Uhttps://hal.science/hal-00692883$$DView record in HAL$$Hfree_for_read</backlink><backlink>$$Uhttps://www.osti.gov/biblio/21559927$$D View this record in Osti.gov$$Hfree_for_read</backlink></links><search><creatorcontrib>Maatouk, A.</creatorcontrib><creatorcontrib>Ben Houria, A.</creatorcontrib><creatorcontrib>Yazidi, O.</creatorcontrib><creatorcontrib>Jaidane, N.</creatorcontrib><creatorcontrib>Hochlaf, M.</creatorcontrib><title>Electronic states of MgO: Spectroscopy, predissociation, and cold atomic Mg and O production</title><title>The Journal of chemical physics</title><addtitle>J Chem Phys</addtitle><description>We used multiconfigurational methods and a large basis set to compute the potential energy curves of the valence and valence-Rydberg electronic states of MgO molecule. New bound electronic states are found. Using these highly correlated wave functions, we evaluated their mutual spin-orbit couplings and transition moment integrals. For the bound electronic states of MgO, we deduced an accurate set of spectroscopic constants that agree remarkably well with experimental results. Moreover, our potentials, transition moments, and spin-orbit coupling evolutions are incorporated into Fermi golden rule calculations to deduce the radiative lifetimes of
MgO
(
B
Σ
1
+
)
rovibrational levels and the natural lifetimes of
MgO
(
A
Π
1
)
vibrational levels, where a good agreement is found with experimental values. Finally, we suggest new routes for the production of cold Mg and O atoms and cold MgO molecules.</description><subject>ALKALINE EARTH METAL COMPOUNDS</subject><subject>ATOMIC AND MOLECULAR PHYSICS</subject><subject>ATOMS</subject><subject>CHALCOGENIDES</subject><subject>Classical Physics</subject><subject>CONFIGURATION INTERACTION</subject><subject>COUPLING</subject><subject>DISSOCIATION</subject><subject>ENERGY</subject><subject>ENERGY LEVELS</subject><subject>EXCITED STATES</subject><subject>FERMI RESONANCE</subject><subject>FUNCTIONS</subject><subject>INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY</subject><subject>INTERMEDIATE COUPLING</subject><subject>L-S COUPLING</subject><subject>LIFETIME</subject><subject>MAGNESIUM COMPOUNDS</subject><subject>MAGNESIUM OXIDES</subject><subject>MOLECULES</subject><subject>OXIDES</subject><subject>OXYGEN COMPOUNDS</subject><subject>Physics</subject><subject>POTENTIAL ENERGY</subject><subject>POTENTIALS</subject><subject>PREDISSOCIATION</subject><subject>RESONANCE</subject><subject>RYDBERG STATES</subject><subject>SPECTROSCOPY</subject><subject>SURFACES</subject><subject>WAVE FUNCTIONS</subject><issn>0021-9606</issn><issn>1089-7690</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2010</creationdate><recordtype>article</recordtype><recordid>eNp1kcFq3DAQhkVoabZJD3mBYuihFOJkRvLaVg-FENImsGEPbW8FIY-kRMVrbS1tIG8f7XqbnHISjL754J-fsROEM4RanOOZqGQrAQ7YDKGVZVNLeMNmABxLWUN9yN7H-BcAsOHVO3bIQVZSyvmM_bnqLaUxDJ6KmHSysQiuuL1bfi1-rnc_kcL68bRYj9b4GAN5nXwYTgs9mIJCbwqdwipv397tRstMBrOhLXTM3jrdR_th_x6x39-vfl1el4vlj5vLi0VJFWAqO1cZAtHVrm2x5V2HrpJaNsaiRgJHXAstUNi2EiQEIvKcUhhD0jU5nThinyZviMmrSD5ZuqcwDDmA4jifS8mbTH2ZqHvdq_XoV3p8VEF7dX2xUNsZQC1524oHzOznic1h_m1sTGrlI9m-14MNm6iauUSBAOLFSvlUcbTuWY2gtu0oVPt2Mvtxb910K2ueyf91ZODbBGwz7O78uu2lODUVp4ITT5JSnPU</recordid><startdate>20101014</startdate><enddate>20101014</enddate><creator>Maatouk, A.</creator><creator>Ben Houria, A.</creator><creator>Yazidi, O.</creator><creator>Jaidane, N.</creator><creator>Hochlaf, M.</creator><general>American Institute of Physics</general><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope><scope>1XC</scope><scope>OTOTI</scope></search><sort><creationdate>20101014</creationdate><title>Electronic states of MgO: Spectroscopy, predissociation, and cold atomic Mg and O production</title><author>Maatouk, A. ; Ben Houria, A. ; Yazidi, O. ; Jaidane, N. ; Hochlaf, M.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c401t-bf4dc03b6f88182bb1f49a97de1a1c0fc2a3a313e843c3311121083ddc9f76063</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2010</creationdate><topic>ALKALINE EARTH METAL COMPOUNDS</topic><topic>ATOMIC AND MOLECULAR PHYSICS</topic><topic>ATOMS</topic><topic>CHALCOGENIDES</topic><topic>Classical Physics</topic><topic>CONFIGURATION INTERACTION</topic><topic>COUPLING</topic><topic>DISSOCIATION</topic><topic>ENERGY</topic><topic>ENERGY LEVELS</topic><topic>EXCITED STATES</topic><topic>FERMI RESONANCE</topic><topic>FUNCTIONS</topic><topic>INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY</topic><topic>INTERMEDIATE COUPLING</topic><topic>L-S COUPLING</topic><topic>LIFETIME</topic><topic>MAGNESIUM COMPOUNDS</topic><topic>MAGNESIUM OXIDES</topic><topic>MOLECULES</topic><topic>OXIDES</topic><topic>OXYGEN COMPOUNDS</topic><topic>Physics</topic><topic>POTENTIAL ENERGY</topic><topic>POTENTIALS</topic><topic>PREDISSOCIATION</topic><topic>RESONANCE</topic><topic>RYDBERG STATES</topic><topic>SPECTROSCOPY</topic><topic>SURFACES</topic><topic>WAVE FUNCTIONS</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Maatouk, A.</creatorcontrib><creatorcontrib>Ben Houria, A.</creatorcontrib><creatorcontrib>Yazidi, O.</creatorcontrib><creatorcontrib>Jaidane, N.</creatorcontrib><creatorcontrib>Hochlaf, M.</creatorcontrib><collection>PubMed</collection><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><collection>Hyper Article en Ligne (HAL)</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>Maatouk, A.</au><au>Ben Houria, A.</au><au>Yazidi, O.</au><au>Jaidane, N.</au><au>Hochlaf, M.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Electronic states of MgO: Spectroscopy, predissociation, and cold atomic Mg and O production</atitle><jtitle>The Journal of chemical physics</jtitle><addtitle>J Chem Phys</addtitle><date>2010-10-14</date><risdate>2010</risdate><volume>133</volume><issue>14</issue><spage>144302</spage><epage>144302-12</epage><pages>144302-144302-12</pages><issn>0021-9606</issn><eissn>1089-7690</eissn><coden>JCPSA6</coden><abstract>We used multiconfigurational methods and a large basis set to compute the potential energy curves of the valence and valence-Rydberg electronic states of MgO molecule. New bound electronic states are found. Using these highly correlated wave functions, we evaluated their mutual spin-orbit couplings and transition moment integrals. For the bound electronic states of MgO, we deduced an accurate set of spectroscopic constants that agree remarkably well with experimental results. Moreover, our potentials, transition moments, and spin-orbit coupling evolutions are incorporated into Fermi golden rule calculations to deduce the radiative lifetimes of
MgO
(
B
Σ
1
+
)
rovibrational levels and the natural lifetimes of
MgO
(
A
Π
1
)
vibrational levels, where a good agreement is found with experimental values. Finally, we suggest new routes for the production of cold Mg and O atoms and cold MgO molecules.</abstract><cop>United States</cop><pub>American Institute of Physics</pub><pmid>20949995</pmid><doi>10.1063/1.3498900</doi><tpages>1</tpages></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 0021-9606 |
| ispartof | The Journal of chemical physics, 2010-10, Vol.133 (14), p.144302-144302-12 |
| issn | 0021-9606 1089-7690 |
| language | eng |
| recordid | cdi_osti_scitechconnect_21559927 |
| source | AIP Journals Complete; AIP Digital Archive; Alma/SFX Local Collection |
| subjects | ALKALINE EARTH METAL COMPOUNDS ATOMIC AND MOLECULAR PHYSICS ATOMS CHALCOGENIDES Classical Physics CONFIGURATION INTERACTION COUPLING DISSOCIATION ENERGY ENERGY LEVELS EXCITED STATES FERMI RESONANCE FUNCTIONS INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY INTERMEDIATE COUPLING L-S COUPLING LIFETIME MAGNESIUM COMPOUNDS MAGNESIUM OXIDES MOLECULES OXIDES OXYGEN COMPOUNDS Physics POTENTIAL ENERGY POTENTIALS PREDISSOCIATION RESONANCE RYDBERG STATES SPECTROSCOPY SURFACES WAVE FUNCTIONS |
| title | Electronic states of MgO: Spectroscopy, predissociation, and cold atomic Mg and O production |
| url | https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-01-05T13%3A43%3A58IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-proquest_osti_&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=Electronic%20states%20of%20MgO:%20Spectroscopy,%20predissociation,%20and%20cold%20atomic%20Mg%20and%20O%20production&rft.jtitle=The%20Journal%20of%20chemical%20physics&rft.au=Maatouk,%20A.&rft.date=2010-10-14&rft.volume=133&rft.issue=14&rft.spage=144302&rft.epage=144302-12&rft.pages=144302-144302-12&rft.issn=0021-9606&rft.eissn=1089-7690&rft.coden=JCPSA6&rft_id=info:doi/10.1063/1.3498900&rft_dat=%3Cproquest_osti_%3E759131003%3C/proquest_osti_%3E%3Curl%3E%3C/url%3E&disable_directlink=true&sfx.directlink=off&sfx.report_link=0&rft_id=info:oai/&rft_pqid=759131003&rft_id=info:pmid/20949995&rfr_iscdi=true |