Ab initio and DFT study of Y 3+ hydration
An ab initio study of the molecular geometry and stability of Y(H 2 O) ( n = 1–10) clusters at the restricted Hartree–Fock (RHF) and second‐order Møller–Plesset (MP2) levels is reported. The results obtained indicate that in aqueous solutions, the Y 3+ ion is primarily 8‐coordinate. The most popular...
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| Veröffentlicht in: | International journal of quantum chemistry 2006-01, Vol.106 (10), p.2236-2244 |
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| container_title | International journal of quantum chemistry |
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| creator | Buzko, Vladimir Y. Sukhno, Igor V. Buzko, Margarita B. Subbotina, Julia O. |
| description | An ab initio study of the molecular geometry and stability of Y(H
2
O)
(
n
= 1–10) clusters at the restricted Hartree–Fock (RHF) and second‐order Møller–Plesset (MP2) levels is reported. The results obtained indicate that in aqueous solutions, the Y
3+
ion is primarily 8‐coordinate. The most popular DFT functionals were tested to calculate the dimensions of the Y(H
2
O)
aqua ion. It was found that SVWN5, SPL, BHandH, B3P86, and PBE1PBE functionals give the closest results to the experimental YO distance. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2006 |
| doi_str_mv | 10.1002/qua.20930 |
| format | Article |
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2
O)
(
n
= 1–10) clusters at the restricted Hartree–Fock (RHF) and second‐order Møller–Plesset (MP2) levels is reported. The results obtained indicate that in aqueous solutions, the Y
3+
ion is primarily 8‐coordinate. The most popular DFT functionals were tested to calculate the dimensions of the Y(H
2
O)
aqua ion. It was found that SVWN5, SPL, BHandH, B3P86, and PBE1PBE functionals give the closest results to the experimental YO distance. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2006</description><identifier>ISSN: 0020-7608</identifier><identifier>EISSN: 1097-461X</identifier><identifier>DOI: 10.1002/qua.20930</identifier><language>eng</language><ispartof>International journal of quantum chemistry, 2006-01, Vol.106 (10), p.2236-2244</ispartof><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c740-302581025512ee5b63db70781c76a6bf050efe2e557a8c8c7ec80a3978791eda3</citedby><cites>FETCH-LOGICAL-c740-302581025512ee5b63db70781c76a6bf050efe2e557a8c8c7ec80a3978791eda3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,780,784,27924,27925</link.rule.ids></links><search><creatorcontrib>Buzko, Vladimir Y.</creatorcontrib><creatorcontrib>Sukhno, Igor V.</creatorcontrib><creatorcontrib>Buzko, Margarita B.</creatorcontrib><creatorcontrib>Subbotina, Julia O.</creatorcontrib><title>Ab initio and DFT study of Y 3+ hydration</title><title>International journal of quantum chemistry</title><description>An ab initio study of the molecular geometry and stability of Y(H
2
O)
(
n
= 1–10) clusters at the restricted Hartree–Fock (RHF) and second‐order Møller–Plesset (MP2) levels is reported. The results obtained indicate that in aqueous solutions, the Y
3+
ion is primarily 8‐coordinate. The most popular DFT functionals were tested to calculate the dimensions of the Y(H
2
O)
aqua ion. It was found that SVWN5, SPL, BHandH, B3P86, and PBE1PBE functionals give the closest results to the experimental YO distance. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2006</description><issn>0020-7608</issn><issn>1097-461X</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2006</creationdate><recordtype>article</recordtype><recordid>eNotj71OwzAURi0EEqEw8AZeK-T22q59nbEqFJAqdckAk-X4RwRBAnY75O0JheX7hiMd6RByy2HBAcTy--gWAmoJZ6TiUCNbaf5yTqqJAUMN5pJclfIOAFpqrMh83dKu7w7dQF0f6P22oeVwDCMdEn2l8o6-jSG7CffX5CK5jxJv_n9Gmu1Ds3liu_3j82a9Yx5XwCQIZfg0iosYVatlaBHQcI_a6TaBgpiiiEqhM954jN6AkzUarHkMTs7I_E_r81BKjsl-5e7T5dFysL-Jdkq0p0T5A2CbQTA</recordid><startdate>200601</startdate><enddate>200601</enddate><creator>Buzko, Vladimir Y.</creator><creator>Sukhno, Igor V.</creator><creator>Buzko, Margarita B.</creator><creator>Subbotina, Julia O.</creator><scope>AAYXX</scope><scope>CITATION</scope></search><sort><creationdate>200601</creationdate><title>Ab initio and DFT study of Y 3+ hydration</title><author>Buzko, Vladimir Y. ; Sukhno, Igor V. ; Buzko, Margarita B. ; Subbotina, Julia O.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c740-302581025512ee5b63db70781c76a6bf050efe2e557a8c8c7ec80a3978791eda3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2006</creationdate><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Buzko, Vladimir Y.</creatorcontrib><creatorcontrib>Sukhno, Igor V.</creatorcontrib><creatorcontrib>Buzko, Margarita B.</creatorcontrib><creatorcontrib>Subbotina, Julia O.</creatorcontrib><collection>CrossRef</collection><jtitle>International journal of quantum chemistry</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Buzko, Vladimir Y.</au><au>Sukhno, Igor V.</au><au>Buzko, Margarita B.</au><au>Subbotina, Julia O.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Ab initio and DFT study of Y 3+ hydration</atitle><jtitle>International journal of quantum chemistry</jtitle><date>2006-01</date><risdate>2006</risdate><volume>106</volume><issue>10</issue><spage>2236</spage><epage>2244</epage><pages>2236-2244</pages><issn>0020-7608</issn><eissn>1097-461X</eissn><abstract>An ab initio study of the molecular geometry and stability of Y(H
2
O)
(
n
= 1–10) clusters at the restricted Hartree–Fock (RHF) and second‐order Møller–Plesset (MP2) levels is reported. The results obtained indicate that in aqueous solutions, the Y
3+
ion is primarily 8‐coordinate. The most popular DFT functionals were tested to calculate the dimensions of the Y(H
2
O)
aqua ion. It was found that SVWN5, SPL, BHandH, B3P86, and PBE1PBE functionals give the closest results to the experimental YO distance. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2006</abstract><doi>10.1002/qua.20930</doi><tpages>9</tpages></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 0020-7608 |
| ispartof | International journal of quantum chemistry, 2006-01, Vol.106 (10), p.2236-2244 |
| issn | 0020-7608 1097-461X |
| language | eng |
| recordid | cdi_crossref_primary_10_1002_qua_20930 |
| source | Wiley Online Library All Journals |
| title | Ab initio and DFT study of Y 3+ hydration |
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