A Density Functional Theory Study of the Cu⁺ · O₂ and Cu⁺ · N₂ Adducts
The geometries and harmonic vibration frequencies of the Cu⁺·O₂ and Cu⁺ ·N₂ are determined by various density functional theory (DFT) methods employing different basis sets. The potential energy surfaces (PES) are examined. The Cu⁺·O₂ adduct exhibits a bent structure with a binding energy of 12.4 kc...
محفوظ في:
| المؤلف الرئيسي: | |
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| مؤلفون آخرون: | , |
| التنسيق: | article |
| منشور في: |
2011
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| الموضوعات: | |
| الوصول للمادة أونلاين: | http://hdl.handle.net/11073/25055 |
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| _version_ | 1864513434888962048 |
|---|---|
| author | Dawoud, Jamal N. |
| author2 | Fasfous, Ismail I. Majdalawieh, Amin |
| author2_role | author author |
| author_facet | Dawoud, Jamal N. Fasfous, Ismail I. Majdalawieh, Amin |
| author_role | author |
| dc.creator.none.fl_str_mv | Dawoud, Jamal N. Fasfous, Ismail I. Majdalawieh, Amin |
| dc.date.none.fl_str_mv | 2011 2022-10-26T10:05:44Z 2022-10-26T10:05:44Z |
| dc.format.none.fl_str_mv | application/pdf |
| dc.identifier.none.fl_str_mv | Dawoud, Jamal N., Fasfous, Ismail I. and Majdalawieh, Amin F.. "A Density Functional Theory Study of the Cu⁺ · O₂ and Cu⁺ · N₂ Adducts" Zeitschrift für Naturforschung B, vol. 67, no. 2, 2012, pp. 118-126. https://doi.org/10.1515/znb-2012-0204 1865-7117 http://hdl.handle.net/11073/25055 10.1515/znb-2012-0204 |
| dc.language.none.fl_str_mv | en_US |
| dc.publisher.none.fl_str_mv | De Gruyter |
| dc.relation.none.fl_str_mv | https://doi.org/10.1515/znb-2012-0204 |
| dc.subject.none.fl_str_mv | Copper Ion Complexes Potential Energy Surface Gas Separation Binding Energies NBO Analysis Oxygen Nitrogen |
| dc.title.none.fl_str_mv | A Density Functional Theory Study of the Cu⁺ · O₂ and Cu⁺ · N₂ Adducts |
| dc.type.none.fl_str_mv | Peer-Reviewed Published version info:eu-repo/semantics/publishedVersion info:eu-repo/semantics/article |
| description | The geometries and harmonic vibration frequencies of the Cu⁺·O₂ and Cu⁺ ·N₂ are determined by various density functional theory (DFT) methods employing different basis sets. The potential energy surfaces (PES) are examined. The Cu⁺·O₂ adduct exhibits a bent structure with a binding energy of 12.4 kcal mol⁻¹, whereas Cu⁺·N₂ exhibits a linear configuration with a binding energy of 23.5 kcal mol⁻¹. The binding energy values for the two adducts agree well with the available published experimental and theoretical data and hence are reliable. |
| format | article |
| id | aus_d572e898914561b60f06bf13674852e9 |
| identifier_str_mv | Dawoud, Jamal N., Fasfous, Ismail I. and Majdalawieh, Amin F.. "A Density Functional Theory Study of the Cu⁺ · O₂ and Cu⁺ · N₂ Adducts" Zeitschrift für Naturforschung B, vol. 67, no. 2, 2012, pp. 118-126. https://doi.org/10.1515/znb-2012-0204 1865-7117 10.1515/znb-2012-0204 |
| language_invalid_str_mv | en_US |
| network_acronym_str | aus |
| network_name_str | aus |
| oai_identifier_str | oai:repository.aus.edu:11073/25055 |
| publishDate | 2011 |
| publisher.none.fl_str_mv | De Gruyter |
| repository.mail.fl_str_mv | |
| repository.name.fl_str_mv | |
| repository_id_str | |
| spelling | A Density Functional Theory Study of the Cu⁺ · O₂ and Cu⁺ · N₂ AdductsDawoud, Jamal N.Fasfous, Ismail I.Majdalawieh, AminCopper Ion ComplexesPotential Energy SurfaceGas SeparationBinding EnergiesNBO AnalysisOxygenNitrogenThe geometries and harmonic vibration frequencies of the Cu⁺·O₂ and Cu⁺ ·N₂ are determined by various density functional theory (DFT) methods employing different basis sets. The potential energy surfaces (PES) are examined. The Cu⁺·O₂ adduct exhibits a bent structure with a binding energy of 12.4 kcal mol⁻¹, whereas Cu⁺·N₂ exhibits a linear configuration with a binding energy of 23.5 kcal mol⁻¹. The binding energy values for the two adducts agree well with the available published experimental and theoretical data and hence are reliable.Hashemite University (Jordan)De Gruyter2022-10-26T10:05:44Z2022-10-26T10:05:44Z2011Peer-ReviewedPublished versioninfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleapplication/pdfDawoud, Jamal N., Fasfous, Ismail I. and Majdalawieh, Amin F.. "A Density Functional Theory Study of the Cu⁺ · O₂ and Cu⁺ · N₂ Adducts" Zeitschrift für Naturforschung B, vol. 67, no. 2, 2012, pp. 118-126. https://doi.org/10.1515/znb-2012-02041865-7117http://hdl.handle.net/11073/2505510.1515/znb-2012-0204en_UShttps://doi.org/10.1515/znb-2012-0204oai:repository.aus.edu:11073/250552024-08-22T12:00:33Z |
| spellingShingle | A Density Functional Theory Study of the Cu⁺ · O₂ and Cu⁺ · N₂ Adducts Dawoud, Jamal N. Copper Ion Complexes Potential Energy Surface Gas Separation Binding Energies NBO Analysis Oxygen Nitrogen |
| status_str | publishedVersion |
| title | A Density Functional Theory Study of the Cu⁺ · O₂ and Cu⁺ · N₂ Adducts |
| title_full | A Density Functional Theory Study of the Cu⁺ · O₂ and Cu⁺ · N₂ Adducts |
| title_fullStr | A Density Functional Theory Study of the Cu⁺ · O₂ and Cu⁺ · N₂ Adducts |
| title_full_unstemmed | A Density Functional Theory Study of the Cu⁺ · O₂ and Cu⁺ · N₂ Adducts |
| title_short | A Density Functional Theory Study of the Cu⁺ · O₂ and Cu⁺ · N₂ Adducts |
| title_sort | A Density Functional Theory Study of the Cu⁺ · O₂ and Cu⁺ · N₂ Adducts |
| topic | Copper Ion Complexes Potential Energy Surface Gas Separation Binding Energies NBO Analysis Oxygen Nitrogen |
| url | http://hdl.handle.net/11073/25055 |