Configuration selection in the MC SCF method. The van der Waals X 2Σ + state of LiHe
Configuration selection methods for multiconfiguration (MC) SCF wavefunctions have been applied to the van der Waals X 2Σ + ground state of LiHe. The configuration selection was restricted to “dispersion” configurations, corresponding to simultaneous single excitations out of each atom. Energy lower...
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| Veröffentlicht in: | Chemical physics letters 1988, Vol.147 (1), p.105-110 |
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| container_title | Chemical physics letters |
| container_volume | 147 |
| creator | Darvesh, Katherine Valenta Grein, Friedrich |
| description | Configuration selection methods for multiconfiguration (MC) SCF wavefunctions have been applied to the van der Waals X
2Σ
+ ground state of LiHe. The configuration selection was restricted to “dispersion” configurations, corresponding to simultaneous single excitations out of each atom. Energy lowering or CI coefficient selection led to similar results. An MC SCF wavefunctionconsisting of thirteen configurations gave for the van der Waals minimum of LiHe
R
e = 12.70 bohr (11.72/12.04) and a well depth ϵ = 2.98 μhartree (2.70/3.69 ), with two sets of fits to experimental data in parentheses. |
| doi_str_mv | 10.1016/0009-2614(88)80232-X |
| format | Article |
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2Σ
+ ground state of LiHe. The configuration selection was restricted to “dispersion” configurations, corresponding to simultaneous single excitations out of each atom. Energy lowering or CI coefficient selection led to similar results. An MC SCF wavefunctionconsisting of thirteen configurations gave for the van der Waals minimum of LiHe
R
e = 12.70 bohr (11.72/12.04) and a well depth ϵ = 2.98 μhartree (2.70/3.69 ), with two sets of fits to experimental data in parentheses.</description><identifier>ISSN: 0009-2614</identifier><identifier>EISSN: 1873-4448</identifier><identifier>DOI: 10.1016/0009-2614(88)80232-X</identifier><identifier>CODEN: CHPLBC</identifier><language>eng</language><publisher>Amsterdam: Elsevier B.V</publisher><subject>Atomic and molecular physics ; Electron correlation calculations for atoms and molecules ; Electronic structure of atoms, molecules and their ions: theory ; Exact sciences and technology ; Physics</subject><ispartof>Chemical physics letters, 1988, Vol.147 (1), p.105-110</ispartof><rights>1988</rights><rights>1989 INIST-CNRS</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktohtml>$$Uhttps://www.sciencedirect.com/science/article/pii/000926148880232X$$EHTML$$P50$$Gelsevier$$H</linktohtml><link.rule.ids>314,776,780,3537,4010,27900,27901,27902,65306</link.rule.ids><backlink>$$Uhttp://pascal-francis.inist.fr/vibad/index.php?action=getRecordDetail&idt=7124528$$DView record in Pascal Francis$$Hfree_for_read</backlink></links><search><creatorcontrib>Darvesh, Katherine Valenta</creatorcontrib><creatorcontrib>Grein, Friedrich</creatorcontrib><title>Configuration selection in the MC SCF method. The van der Waals X 2Σ + state of LiHe</title><title>Chemical physics letters</title><description>Configuration selection methods for multiconfiguration (MC) SCF wavefunctions have been applied to the van der Waals X
2Σ
+ ground state of LiHe. The configuration selection was restricted to “dispersion” configurations, corresponding to simultaneous single excitations out of each atom. Energy lowering or CI coefficient selection led to similar results. An MC SCF wavefunctionconsisting of thirteen configurations gave for the van der Waals minimum of LiHe
R
e = 12.70 bohr (11.72/12.04) and a well depth ϵ = 2.98 μhartree (2.70/3.69 ), with two sets of fits to experimental data in parentheses.</description><subject>Atomic and molecular physics</subject><subject>Electron correlation calculations for atoms and molecules</subject><subject>Electronic structure of atoms, molecules and their ions: theory</subject><subject>Exact sciences and technology</subject><subject>Physics</subject><issn>0009-2614</issn><issn>1873-4448</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>1988</creationdate><recordtype>article</recordtype><recordid>eNo9kMtKAzEUhoMoWKtv4CILF4pMzWWSSTeCDNYKFRdW7C7kcsZG2pmSjAWfx_fxmZxpRc7i3H5-zvkQOqdkRAmVN4SQccYkzS-VulKEcZYtDtCAqoJneZ6rQzT4lxyjk5Q-upZyQQfotWzqKrx_RtOGpsYJVuB2VahxuwT8VOKXcoLX0C4bP8LzbrQ1NfYQ8Zsxq4QXmP1842ucWtMCbio8C1M4RUdVt4SzvzxE88n9vJxms-eHx_JuloHKVcYr5qkw1lqqhCuIG3NacclkIRyxObNjT6yESnBOvXK2CwPSCkslZ0IqPkQXe9uNSc6sqmhqF5LexLA28UsXlOWC9bLbvQy6U7YBok4uQO3Ah9h9q30TNCW6R6l7TrrnpJXSO5R6wX8BRgdlyw</recordid><startdate>1988</startdate><enddate>1988</enddate><creator>Darvesh, Katherine Valenta</creator><creator>Grein, Friedrich</creator><general>Elsevier B.V</general><general>Elsevier Science</general><scope>IQODW</scope></search><sort><creationdate>1988</creationdate><title>Configuration selection in the MC SCF method. The van der Waals X 2Σ + state of LiHe</title><author>Darvesh, Katherine Valenta ; Grein, Friedrich</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-e848-3f2d15abbb185c70c931f362675c0b42b9d0b6ef5331d8cbcbcae6b5b16325683</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>1988</creationdate><topic>Atomic and molecular physics</topic><topic>Electron correlation calculations for atoms and molecules</topic><topic>Electronic structure of atoms, molecules and their ions: theory</topic><topic>Exact sciences and technology</topic><topic>Physics</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Darvesh, Katherine Valenta</creatorcontrib><creatorcontrib>Grein, Friedrich</creatorcontrib><collection>Pascal-Francis</collection><jtitle>Chemical physics letters</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Darvesh, Katherine Valenta</au><au>Grein, Friedrich</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Configuration selection in the MC SCF method. The van der Waals X 2Σ + state of LiHe</atitle><jtitle>Chemical physics letters</jtitle><date>1988</date><risdate>1988</risdate><volume>147</volume><issue>1</issue><spage>105</spage><epage>110</epage><pages>105-110</pages><issn>0009-2614</issn><eissn>1873-4448</eissn><coden>CHPLBC</coden><abstract>Configuration selection methods for multiconfiguration (MC) SCF wavefunctions have been applied to the van der Waals X
2Σ
+ ground state of LiHe. The configuration selection was restricted to “dispersion” configurations, corresponding to simultaneous single excitations out of each atom. Energy lowering or CI coefficient selection led to similar results. An MC SCF wavefunctionconsisting of thirteen configurations gave for the van der Waals minimum of LiHe
R
e = 12.70 bohr (11.72/12.04) and a well depth ϵ = 2.98 μhartree (2.70/3.69 ), with two sets of fits to experimental data in parentheses.</abstract><cop>Amsterdam</cop><pub>Elsevier B.V</pub><doi>10.1016/0009-2614(88)80232-X</doi><tpages>6</tpages></addata></record> |
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| ispartof | Chemical physics letters, 1988, Vol.147 (1), p.105-110 |
| issn | 0009-2614 1873-4448 |
| language | eng |
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| source | Elsevier ScienceDirect Journals |
| subjects | Atomic and molecular physics Electron correlation calculations for atoms and molecules Electronic structure of atoms, molecules and their ions: theory Exact sciences and technology Physics |
| title | Configuration selection in the MC SCF method. The van der Waals X 2Σ + state of LiHe |
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