The Electronic Structure and Bonding in Some Small Molecules
The electronic structures of the first- and second-row homonuclear diatomics, XeF<sub>2</sub>, and the weakly bound dimers of nitric oxide and nitrogen dioxide molecules in their ground states are discussed in terms of molecular orbital (MO) theory and, where possible, valence bond theor...
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MDPI AG
2025-03-01
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| author | George B. Bacskay |
| author_facet | George B. Bacskay |
| author_sort | George B. Bacskay |
| collection | DOAJ |
| description | The electronic structures of the first- and second-row homonuclear diatomics, XeF<sub>2</sub>, and the weakly bound dimers of nitric oxide and nitrogen dioxide molecules in their ground states are discussed in terms of molecular orbital (MO) theory and, where possible, valence bond theories. The current work is extended and supported by restricted and unrestricted Hartree–Fock (RHF and UHF) self-consistent field (SCF), complete active space SCF (CASSCF), multi-reference configuration interaction (MRCI), coupled cluster CCSD(T), and unrestricted Kohn–Sham (UKS) density functional calculations using a polarized triple-zeta basis. The dicarbon (C<sub>2</sub>) molecule is especially poorly described by RHF theory, and it is argued that the current MO theories taught in most undergraduate courses should be extended in recognition of the fact that the molecule requires at least a two-configuration treatment. |
| format | Article |
| id | doaj-art-7dd02bdbd6f94a6bba3b3234ccb75743 |
| institution | OA Journals |
| issn | 1420-3049 |
| language | English |
| publishDate | 2025-03-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Molecules |
| spelling | doaj-art-7dd02bdbd6f94a6bba3b3234ccb757432025-08-20T02:06:12ZengMDPI AGMolecules1420-30492025-03-01305115410.3390/molecules30051154The Electronic Structure and Bonding in Some Small MoleculesGeorge B. Bacskay0School of Chemistry, The University of Sydney, Sydney, NSW 2006, AustraliaThe electronic structures of the first- and second-row homonuclear diatomics, XeF<sub>2</sub>, and the weakly bound dimers of nitric oxide and nitrogen dioxide molecules in their ground states are discussed in terms of molecular orbital (MO) theory and, where possible, valence bond theories. The current work is extended and supported by restricted and unrestricted Hartree–Fock (RHF and UHF) self-consistent field (SCF), complete active space SCF (CASSCF), multi-reference configuration interaction (MRCI), coupled cluster CCSD(T), and unrestricted Kohn–Sham (UKS) density functional calculations using a polarized triple-zeta basis. The dicarbon (C<sub>2</sub>) molecule is especially poorly described by RHF theory, and it is argued that the current MO theories taught in most undergraduate courses should be extended in recognition of the fact that the molecule requires at least a two-configuration treatment.https://www.mdpi.com/1420-3049/30/5/1154covalent bondingquantum chemistryelectronic structuremolecular orbital theoryvalence bond theorydensity functional theory |
| spellingShingle | George B. Bacskay The Electronic Structure and Bonding in Some Small Molecules Molecules covalent bonding quantum chemistry electronic structure molecular orbital theory valence bond theory density functional theory |
| title | The Electronic Structure and Bonding in Some Small Molecules |
| title_full | The Electronic Structure and Bonding in Some Small Molecules |
| title_fullStr | The Electronic Structure and Bonding in Some Small Molecules |
| title_full_unstemmed | The Electronic Structure and Bonding in Some Small Molecules |
| title_short | The Electronic Structure and Bonding in Some Small Molecules |
| title_sort | electronic structure and bonding in some small molecules |
| topic | covalent bonding quantum chemistry electronic structure molecular orbital theory valence bond theory density functional theory |
| url | https://www.mdpi.com/1420-3049/30/5/1154 |
| work_keys_str_mv | AT georgebbacskay theelectronicstructureandbondinginsomesmallmolecules AT georgebbacskay electronicstructureandbondinginsomesmallmolecules |