The spectra and electronic structure of tetrahedral ions: I. Chromate and permanganate ions† Supported by the Italian National Research Council
An S.C.F.-M.O.-L.C.A.O. calculation in the Roothaan-Popie scheme, using the Pariser-Parr approximations, has been carried out for the ions [CrO 4 ] -- and [MnO 4 ] - . The necessary integrals have been evaluated semi-empirically. For a more exact evaluation of the spectral transitions, a configurati...
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| Veröffentlicht in: | Molecular physics 1966-01, Vol.10 (2), p.111-129 |
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| container_end_page | 129 |
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| container_start_page | 111 |
| container_title | Molecular physics |
| container_volume | 10 |
| creator | Oleari, Luigi De Michelis, Gianni Di Sipio, Lorenzo |
| description | An S.C.F.-M.O.-L.C.A.O. calculation in the Roothaan-Popie scheme, using the Pariser-Parr approximations, has been carried out for the ions [CrO
4
]
--
and [MnO
4
]
-
.
The necessary integrals have been evaluated semi-empirically. For a more exact evaluation of the spectral transitions, a configuration interaction calculation, extended to the most important mono-excited configurations, has been performed.
The order of levels previously suggested by Ballhausen and Liehr and other authors is confirmed by the results of the calculations. A new spectral assignment is presented, attributing to each observed absorption band two electronic transitions occurring between one of the occupied M.O.'s (t
1
, 2t
2
, 1t
2
) and the two lowest empty M.O.'s (2e, 3t
2
). |
| doi_str_mv | 10.1080/00268976600100171 |
| format | Article |
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4
]
--
and [MnO
4
]
-
.
The necessary integrals have been evaluated semi-empirically. For a more exact evaluation of the spectral transitions, a configuration interaction calculation, extended to the most important mono-excited configurations, has been performed.
The order of levels previously suggested by Ballhausen and Liehr and other authors is confirmed by the results of the calculations. A new spectral assignment is presented, attributing to each observed absorption band two electronic transitions occurring between one of the occupied M.O.'s (t
1
, 2t
2
, 1t
2
) and the two lowest empty M.O.'s (2e, 3t
2
).</description><identifier>ISSN: 0026-8976</identifier><identifier>EISSN: 1362-3028</identifier><identifier>DOI: 10.1080/00268976600100171</identifier><language>eng</language><publisher>Taylor & Francis Group</publisher><ispartof>Molecular physics, 1966-01, Vol.10 (2), p.111-129</ispartof><rights>Copyright Taylor & Francis Group, LLC 1966</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><cites>FETCH-LOGICAL-c951-887d529e011f4dcc50f4d19a2eaa6f0c2996a71bd17ed828b7fedea5c53a1f9e3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://www.tandfonline.com/doi/pdf/10.1080/00268976600100171$$EPDF$$P50$$Ginformaworld$$H</linktopdf><linktohtml>$$Uhttps://www.tandfonline.com/doi/full/10.1080/00268976600100171$$EHTML$$P50$$Ginformaworld$$H</linktohtml><link.rule.ids>314,780,784,27924,27925,59647,60436</link.rule.ids></links><search><creatorcontrib>Oleari, Luigi</creatorcontrib><creatorcontrib>De Michelis, Gianni</creatorcontrib><creatorcontrib>Di Sipio, Lorenzo</creatorcontrib><title>The spectra and electronic structure of tetrahedral ions: I. Chromate and permanganate ions† Supported by the Italian National Research Council</title><title>Molecular physics</title><description>An S.C.F.-M.O.-L.C.A.O. calculation in the Roothaan-Popie scheme, using the Pariser-Parr approximations, has been carried out for the ions [CrO
4
]
--
and [MnO
4
]
-
.
The necessary integrals have been evaluated semi-empirically. For a more exact evaluation of the spectral transitions, a configuration interaction calculation, extended to the most important mono-excited configurations, has been performed.
The order of levels previously suggested by Ballhausen and Liehr and other authors is confirmed by the results of the calculations. A new spectral assignment is presented, attributing to each observed absorption band two electronic transitions occurring between one of the occupied M.O.'s (t
1
, 2t
2
, 1t
2
) and the two lowest empty M.O.'s (2e, 3t
2
).</description><issn>0026-8976</issn><issn>1362-3028</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>1966</creationdate><recordtype>article</recordtype><recordid>eNp1j8FKxDAQhoMouK4-gLe8QHUmtWkCXmRRV1jw0nuZTSZspdssSRfZt7dlvYkw8A_M9w38QtwjPCAYeARQ2thaawCcpsYLscBSq6IEZS7FYr4XM3AtbnL-AgA9gQthmh3LfGA3JpI0eMn9vMehczKP6ejGY2IZgxx5InbsE_Wyi0O-FVeB-sx3v7kUzdtrs1oXm8_3j9XLpnC2wsKY2lfKMiCGJ-9cBVOgJcVEOoBT1mqqceuxZm-U2daBPVPlqpIwWC6XAs9vXYo5Jw7tIXV7SqcWoZ2bt3-aT87z2emGENOevmPqfTvSqY8pJBpcl9vyf_0Hf_Jepg</recordid><startdate>19660101</startdate><enddate>19660101</enddate><creator>Oleari, Luigi</creator><creator>De Michelis, Gianni</creator><creator>Di Sipio, Lorenzo</creator><general>Taylor & Francis Group</general><scope>AAYXX</scope><scope>CITATION</scope></search><sort><creationdate>19660101</creationdate><title>The spectra and electronic structure of tetrahedral ions</title><author>Oleari, Luigi ; De Michelis, Gianni ; Di Sipio, Lorenzo</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c951-887d529e011f4dcc50f4d19a2eaa6f0c2996a71bd17ed828b7fedea5c53a1f9e3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>1966</creationdate><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Oleari, Luigi</creatorcontrib><creatorcontrib>De Michelis, Gianni</creatorcontrib><creatorcontrib>Di Sipio, Lorenzo</creatorcontrib><collection>CrossRef</collection><jtitle>Molecular physics</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Oleari, Luigi</au><au>De Michelis, Gianni</au><au>Di Sipio, Lorenzo</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>The spectra and electronic structure of tetrahedral ions: I. Chromate and permanganate ions† Supported by the Italian National Research Council</atitle><jtitle>Molecular physics</jtitle><date>1966-01-01</date><risdate>1966</risdate><volume>10</volume><issue>2</issue><spage>111</spage><epage>129</epage><pages>111-129</pages><issn>0026-8976</issn><eissn>1362-3028</eissn><abstract>An S.C.F.-M.O.-L.C.A.O. calculation in the Roothaan-Popie scheme, using the Pariser-Parr approximations, has been carried out for the ions [CrO
4
]
--
and [MnO
4
]
-
.
The necessary integrals have been evaluated semi-empirically. For a more exact evaluation of the spectral transitions, a configuration interaction calculation, extended to the most important mono-excited configurations, has been performed.
The order of levels previously suggested by Ballhausen and Liehr and other authors is confirmed by the results of the calculations. A new spectral assignment is presented, attributing to each observed absorption band two electronic transitions occurring between one of the occupied M.O.'s (t
1
, 2t
2
, 1t
2
) and the two lowest empty M.O.'s (2e, 3t
2
).</abstract><pub>Taylor & Francis Group</pub><doi>10.1080/00268976600100171</doi><tpages>19</tpages></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 0026-8976 |
| ispartof | Molecular physics, 1966-01, Vol.10 (2), p.111-129 |
| issn | 0026-8976 1362-3028 |
| language | eng |
| recordid | cdi_crossref_primary_10_1080_00268976600100171 |
| source | Taylor & Francis Online |
| title | The spectra and electronic structure of tetrahedral ions: I. Chromate and permanganate ions† Supported by the Italian National Research Council |
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