Theoretical spectroscopic parameters for the low-lying states of the second-row transition metal hydrides
A systematic analysis of the low-lying states of all of the second-row transition metal (TM) hydrides except CdH is reported. The calculations included the dominant relativistic contributions through the use of the relativistic effective core potentials of Hay and Wadt (1985). Electron correlation w...
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| Veröffentlicht in: | J. Chem. Phys.; (United States) 1987-01, Vol.86 (1), p.268-278 |
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| container_title | J. Chem. Phys.; (United States) |
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| creator | Langhoff, Stephen R. Pettersson, Lars G. M. Bauschlicher, Charles W., Jr Partridge, Harry |
| description | A systematic analysis of the low-lying states of all of the second-row transition metal (TM) hydrides except CdH is reported. The calculations included the dominant relativistic contributions through the use of the relativistic effective core potentials of Hay and Wadt (1985). Electron correlation was incorporated, using single-plus-double configuration interaction, the coupled pair functional (CPF) formalism of Ahlrichs et al. (1985), and the Chong and Langhoff (1986) modified version of the CPF method. The spectroscopic parameters D(e), r(e), and mu(e) determined for the low-lying states are compared with the available experimental data and previous theoretical results. In contrast to the first-row TM hydrides studied earlier (Chong et al., 1986), the spectroscopic constants for the second-row TM hydrides were found to be much less sensitive to the level of correlation treatment. |
| doi_str_mv | 10.1063/1.452617 |
| format | Article |
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M. ; Bauschlicher, Charles W., Jr ; Partridge, Harry</creator><creatorcontrib>Langhoff, Stephen R. ; Pettersson, Lars G. M. ; Bauschlicher, Charles W., Jr ; Partridge, Harry ; NASA Ames Research Center, Moffett Field, California 94035</creatorcontrib><description>A systematic analysis of the low-lying states of all of the second-row transition metal (TM) hydrides except CdH is reported. The calculations included the dominant relativistic contributions through the use of the relativistic effective core potentials of Hay and Wadt (1985). Electron correlation was incorporated, using single-plus-double configuration interaction, the coupled pair functional (CPF) formalism of Ahlrichs et al. (1985), and the Chong and Langhoff (1986) modified version of the CPF method. The spectroscopic parameters D(e), r(e), and mu(e) determined for the low-lying states are compared with the available experimental data and previous theoretical results. In contrast to the first-row TM hydrides studied earlier (Chong et al., 1986), the spectroscopic constants for the second-row TM hydrides were found to be much less sensitive to the level of correlation treatment.</description><identifier>ISSN: 0021-9606</identifier><identifier>EISSN: 1089-7690</identifier><identifier>DOI: 10.1063/1.452617</identifier><identifier>CODEN: JCPSA6</identifier><language>eng</language><publisher>Legacy CDMS: American Institute of Physics</publisher><subject>640302 - Atomic, Molecular & Chemical Physics- Atomic & Molecular Properties & Theory ; ATOMIC AND MOLECULAR PHYSICS ; CORRECTIONS ; Corrections to electronic structure ; CORRELATIONS ; DIPOLE MOMENTS ; DISSOCIATION ENERGY ; ELECTRON CORRELATION ; ELECTRONIC STRUCTURE ; Electronic structure of atoms, molecules and their ions: theory ; ENERGY ; Exact sciences and technology ; FUNCTIONS ; HYDRIDES ; HYDROGEN COMPOUNDS ; Inorganic And Physical Chemistry ; MOLYBDENUM COMPOUNDS ; MOLYBDENUM HYDRIDES ; NIOBIUM COMPOUNDS ; NIOBIUM HYDRIDES ; PALLADIUM COMPOUNDS ; PALLADIUM HYDRIDES ; Physics ; RADIATIVE CORRECTIONS ; REFRACTORY METAL COMPOUNDS ; RHODIUM COMPOUNDS ; RHODIUM HYDRIDES ; RUTHENIUM COMPOUNDS ; RUTHENIUM HYDRIDES ; SILVER COMPOUNDS ; SILVER HYDRIDES ; SPECTRAL FUNCTIONS ; TECHNETIUM COMPOUNDS ; TECHNETIUM HYDRIDES ; TRANSITION ELEMENT COMPOUNDS ; YTTRIUM COMPOUNDS ; YTTRIUM HYDRIDES ; ZIRCONIUM COMPOUNDS ; ZIRCONIUM HYDRIDES</subject><ispartof>J. Chem. Phys.; (United States), 1987-01, Vol.86 (1), p.268-278</ispartof><rights>1987 INIST-CNRS</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c304t-3107c887911ad2caf0a384c8548d2264edbb27f75eb76b07f755722e461428fb3</citedby><cites>FETCH-LOGICAL-c304t-3107c887911ad2caf0a384c8548d2264edbb27f75eb76b07f755722e461428fb3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,776,780,881,4010,27900,27901,27902</link.rule.ids><backlink>$$Uhttp://pascal-francis.inist.fr/vibad/index.php?action=getRecordDetail&idt=8316209$$DView record in Pascal Francis$$Hfree_for_read</backlink><backlink>$$Uhttps://www.osti.gov/biblio/7077570$$D View this record in Osti.gov$$Hfree_for_read</backlink></links><search><creatorcontrib>Langhoff, Stephen R.</creatorcontrib><creatorcontrib>Pettersson, Lars G. M.</creatorcontrib><creatorcontrib>Bauschlicher, Charles W., Jr</creatorcontrib><creatorcontrib>Partridge, Harry</creatorcontrib><creatorcontrib>NASA Ames Research Center, Moffett Field, California 94035</creatorcontrib><title>Theoretical spectroscopic parameters for the low-lying states of the second-row transition metal hydrides</title><title>J. Chem. Phys.; (United States)</title><description>A systematic analysis of the low-lying states of all of the second-row transition metal (TM) hydrides except CdH is reported. The calculations included the dominant relativistic contributions through the use of the relativistic effective core potentials of Hay and Wadt (1985). Electron correlation was incorporated, using single-plus-double configuration interaction, the coupled pair functional (CPF) formalism of Ahlrichs et al. (1985), and the Chong and Langhoff (1986) modified version of the CPF method. The spectroscopic parameters D(e), r(e), and mu(e) determined for the low-lying states are compared with the available experimental data and previous theoretical results. In contrast to the first-row TM hydrides studied earlier (Chong et al., 1986), the spectroscopic constants for the second-row TM hydrides were found to be much less sensitive to the level of correlation treatment.</description><subject>640302 - Atomic, Molecular & Chemical Physics- Atomic & Molecular Properties & Theory</subject><subject>ATOMIC AND MOLECULAR PHYSICS</subject><subject>CORRECTIONS</subject><subject>Corrections to electronic structure</subject><subject>CORRELATIONS</subject><subject>DIPOLE MOMENTS</subject><subject>DISSOCIATION ENERGY</subject><subject>ELECTRON CORRELATION</subject><subject>ELECTRONIC STRUCTURE</subject><subject>Electronic structure of atoms, molecules and their ions: theory</subject><subject>ENERGY</subject><subject>Exact sciences and technology</subject><subject>FUNCTIONS</subject><subject>HYDRIDES</subject><subject>HYDROGEN COMPOUNDS</subject><subject>Inorganic And Physical Chemistry</subject><subject>MOLYBDENUM COMPOUNDS</subject><subject>MOLYBDENUM HYDRIDES</subject><subject>NIOBIUM COMPOUNDS</subject><subject>NIOBIUM HYDRIDES</subject><subject>PALLADIUM COMPOUNDS</subject><subject>PALLADIUM HYDRIDES</subject><subject>Physics</subject><subject>RADIATIVE CORRECTIONS</subject><subject>REFRACTORY METAL COMPOUNDS</subject><subject>RHODIUM COMPOUNDS</subject><subject>RHODIUM HYDRIDES</subject><subject>RUTHENIUM COMPOUNDS</subject><subject>RUTHENIUM HYDRIDES</subject><subject>SILVER COMPOUNDS</subject><subject>SILVER HYDRIDES</subject><subject>SPECTRAL FUNCTIONS</subject><subject>TECHNETIUM COMPOUNDS</subject><subject>TECHNETIUM HYDRIDES</subject><subject>TRANSITION ELEMENT COMPOUNDS</subject><subject>YTTRIUM COMPOUNDS</subject><subject>YTTRIUM HYDRIDES</subject><subject>ZIRCONIUM COMPOUNDS</subject><subject>ZIRCONIUM HYDRIDES</subject><issn>0021-9606</issn><issn>1089-7690</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>1987</creationdate><recordtype>article</recordtype><sourceid>CYI</sourceid><recordid>eNo9kEFr3DAQhUVJoJtNoD-gB1F66MWbGVmW5GMJaRMI5JKchSzLtcrGMhrBsv--Sl16mmH43mPeY-wTwgFBtbd4kJ1QqD-wHYLpG616uGA7AIFNr0B9ZFdEvwEAtZA7Fl_mkHIo0bsjpzX4khP5tEbPV5fdWyghE59S5mUO_JhOzfEcl1-ciiuBeJr-3in4tIxNTideslsolpgWXsXVdD6POY6Brtnl5I4Ubv7NPXv9cf9y99A8Pf98vPv-1PgWZGlaBO2N0T2iG4V3E7jWSG86aUYhlAzjMAg96S4MWg3wvnVaiCAVSmGmod2zL5tvohIt-ViCn-t7S81mNWjdaajQtw3yNS7lMNk1xzeXzxbBvvdo0W49VvTrhq6OaklTzecj_edNi0pAX7HPG7Y4cnYpmSz2RgNIbFG2fwCSa3rK</recordid><startdate>19870101</startdate><enddate>19870101</enddate><creator>Langhoff, Stephen R.</creator><creator>Pettersson, Lars G. M.</creator><creator>Bauschlicher, Charles W., Jr</creator><creator>Partridge, Harry</creator><general>American Institute of Physics</general><scope>CYE</scope><scope>CYI</scope><scope>IQODW</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>OTOTI</scope></search><sort><creationdate>19870101</creationdate><title>Theoretical spectroscopic parameters for the low-lying states of the second-row transition metal hydrides</title><author>Langhoff, Stephen R. ; Pettersson, Lars G. M. ; Bauschlicher, Charles W., Jr ; Partridge, Harry</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c304t-3107c887911ad2caf0a384c8548d2264edbb27f75eb76b07f755722e461428fb3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>1987</creationdate><topic>640302 - Atomic, Molecular & Chemical Physics- Atomic & Molecular Properties & Theory</topic><topic>ATOMIC AND MOLECULAR PHYSICS</topic><topic>CORRECTIONS</topic><topic>Corrections to electronic structure</topic><topic>CORRELATIONS</topic><topic>DIPOLE MOMENTS</topic><topic>DISSOCIATION ENERGY</topic><topic>ELECTRON CORRELATION</topic><topic>ELECTRONIC STRUCTURE</topic><topic>Electronic structure of atoms, molecules and their ions: theory</topic><topic>ENERGY</topic><topic>Exact sciences and technology</topic><topic>FUNCTIONS</topic><topic>HYDRIDES</topic><topic>HYDROGEN COMPOUNDS</topic><topic>Inorganic And Physical Chemistry</topic><topic>MOLYBDENUM COMPOUNDS</topic><topic>MOLYBDENUM HYDRIDES</topic><topic>NIOBIUM COMPOUNDS</topic><topic>NIOBIUM HYDRIDES</topic><topic>PALLADIUM COMPOUNDS</topic><topic>PALLADIUM HYDRIDES</topic><topic>Physics</topic><topic>RADIATIVE CORRECTIONS</topic><topic>REFRACTORY METAL COMPOUNDS</topic><topic>RHODIUM COMPOUNDS</topic><topic>RHODIUM HYDRIDES</topic><topic>RUTHENIUM COMPOUNDS</topic><topic>RUTHENIUM HYDRIDES</topic><topic>SILVER COMPOUNDS</topic><topic>SILVER HYDRIDES</topic><topic>SPECTRAL FUNCTIONS</topic><topic>TECHNETIUM COMPOUNDS</topic><topic>TECHNETIUM HYDRIDES</topic><topic>TRANSITION ELEMENT COMPOUNDS</topic><topic>YTTRIUM COMPOUNDS</topic><topic>YTTRIUM HYDRIDES</topic><topic>ZIRCONIUM COMPOUNDS</topic><topic>ZIRCONIUM HYDRIDES</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Langhoff, Stephen R.</creatorcontrib><creatorcontrib>Pettersson, Lars G. M.</creatorcontrib><creatorcontrib>Bauschlicher, Charles W., Jr</creatorcontrib><creatorcontrib>Partridge, Harry</creatorcontrib><creatorcontrib>NASA Ames Research Center, Moffett Field, California 94035</creatorcontrib><collection>NASA Scientific and Technical Information</collection><collection>NASA Technical Reports Server</collection><collection>Pascal-Francis</collection><collection>CrossRef</collection><collection>OSTI.GOV</collection><jtitle>J. Chem. Phys.; (United States)</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Langhoff, Stephen R.</au><au>Pettersson, Lars G. M.</au><au>Bauschlicher, Charles W., Jr</au><au>Partridge, Harry</au><aucorp>NASA Ames Research Center, Moffett Field, California 94035</aucorp><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Theoretical spectroscopic parameters for the low-lying states of the second-row transition metal hydrides</atitle><jtitle>J. Chem. Phys.; (United States)</jtitle><date>1987-01-01</date><risdate>1987</risdate><volume>86</volume><issue>1</issue><spage>268</spage><epage>278</epage><pages>268-278</pages><issn>0021-9606</issn><eissn>1089-7690</eissn><coden>JCPSA6</coden><abstract>A systematic analysis of the low-lying states of all of the second-row transition metal (TM) hydrides except CdH is reported. The calculations included the dominant relativistic contributions through the use of the relativistic effective core potentials of Hay and Wadt (1985). Electron correlation was incorporated, using single-plus-double configuration interaction, the coupled pair functional (CPF) formalism of Ahlrichs et al. (1985), and the Chong and Langhoff (1986) modified version of the CPF method. The spectroscopic parameters D(e), r(e), and mu(e) determined for the low-lying states are compared with the available experimental data and previous theoretical results. In contrast to the first-row TM hydrides studied earlier (Chong et al., 1986), the spectroscopic constants for the second-row TM hydrides were found to be much less sensitive to the level of correlation treatment.</abstract><cop>Legacy CDMS</cop><pub>American Institute of Physics</pub><doi>10.1063/1.452617</doi><tpages>11</tpages></addata></record> |
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| ispartof | J. Chem. Phys.; (United States), 1987-01, Vol.86 (1), p.268-278 |
| issn | 0021-9606 1089-7690 |
| language | eng |
| recordid | cdi_crossref_primary_10_1063_1_452617 |
| source | AIP Digital Archive; NASA Technical Reports Server |
| subjects | 640302 - Atomic, Molecular & Chemical Physics- Atomic & Molecular Properties & Theory ATOMIC AND MOLECULAR PHYSICS CORRECTIONS Corrections to electronic structure CORRELATIONS DIPOLE MOMENTS DISSOCIATION ENERGY ELECTRON CORRELATION ELECTRONIC STRUCTURE Electronic structure of atoms, molecules and their ions: theory ENERGY Exact sciences and technology FUNCTIONS HYDRIDES HYDROGEN COMPOUNDS Inorganic And Physical Chemistry MOLYBDENUM COMPOUNDS MOLYBDENUM HYDRIDES NIOBIUM COMPOUNDS NIOBIUM HYDRIDES PALLADIUM COMPOUNDS PALLADIUM HYDRIDES Physics RADIATIVE CORRECTIONS REFRACTORY METAL COMPOUNDS RHODIUM COMPOUNDS RHODIUM HYDRIDES RUTHENIUM COMPOUNDS RUTHENIUM HYDRIDES SILVER COMPOUNDS SILVER HYDRIDES SPECTRAL FUNCTIONS TECHNETIUM COMPOUNDS TECHNETIUM HYDRIDES TRANSITION ELEMENT COMPOUNDS YTTRIUM COMPOUNDS YTTRIUM HYDRIDES ZIRCONIUM COMPOUNDS ZIRCONIUM HYDRIDES |
| title | Theoretical spectroscopic parameters for the low-lying states of the second-row transition metal hydrides |
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