Relativistic and magnetic Breit effects for the reaction Sg + 6CO → Sg(CO)6 and Sg(OC)6: Prediction of the existence and atomization energy of the isomer Sg(OC)6
Our ab initio all-electron fully relativistic Dirac–Fock (DF) and Dirac–Fock–Breit–Gaunt (DFBG) and nonrelativistic (NR) Hartree–Fock (HF) calculations for seaborgium hexacarbonyl Sg(CO)6 predict atomization energies (Ae) of 68.81, 69.28, and 67.69 eV, respectively, at the corresponding optimized oc...
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| Format: | Article |
| Language: | English |
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AIP Publishing LLC
2023-10-01
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| Series: | AIP Advances |
| Online Access: | http://dx.doi.org/10.1063/5.0152081 |
| _version_ | 1827767776603799552 |
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| author | Gulzari L. Malli |
| author_facet | Gulzari L. Malli |
| author_sort | Gulzari L. Malli |
| collection | DOAJ |
| description | Our ab initio all-electron fully relativistic Dirac–Fock (DF) and Dirac–Fock–Breit–Gaunt (DFBG) and nonrelativistic (NR) Hartree–Fock (HF) calculations for seaborgium hexacarbonyl Sg(CO)6 predict atomization energies (Ae) of 68.81, 69.28, and 67.69 eV, respectively, at the corresponding optimized octahedral geometry. However, our DF, DFBG, and NR HF calculations for the isomer Sg(OC)6 yield atomization energies of 64.30, 64.77, and 62.62 eV, respectively, at the optimized geometry for this species. The optimized Sg–C and C–O bond distances (in Å) for octahedral Sg(CO)6 using our DF (NR) calculations are 2.15 (2.32) and 1.11 (1.11), respectively. However, the optimized Sg–O and O–C bond distances (in Å) for the isomer octahedral Sg(OC)6 obtained with our DF (NR) calculations are 2.80 (2.73) and 1.10 (1.11), respectively. Our prediction of the greater stability of Sg(CO)6 isomer at both the relativistic (DF and DFBG) and the NR HF levels of theory lends further support to the detection of Sg(CO)6 in the state-of-the-art gas-phase experimental studies of the carbonyl complex of seaborgium reported by Even et al. [Science 345(6203), 1491 (2014)]. |
| first_indexed | 2024-03-11T12:03:42Z |
| format | Article |
| id | doaj.art-755092b5c2504a88889ab82c0c9d0e5b |
| institution | Directory Open Access Journal |
| issn | 2158-3226 |
| language | English |
| last_indexed | 2024-03-11T12:03:42Z |
| publishDate | 2023-10-01 |
| publisher | AIP Publishing LLC |
| record_format | Article |
| series | AIP Advances |
| spelling | doaj.art-755092b5c2504a88889ab82c0c9d0e5b2023-11-07T17:47:01ZengAIP Publishing LLCAIP Advances2158-32262023-10-011310105037105037-610.1063/5.0152081Relativistic and magnetic Breit effects for the reaction Sg + 6CO → Sg(CO)6 and Sg(OC)6: Prediction of the existence and atomization energy of the isomer Sg(OC)6Gulzari L. Malli0Department of Chemistry, Simon Fraser University, Burnaby, British Columbia V5A 1S6, CanadaOur ab initio all-electron fully relativistic Dirac–Fock (DF) and Dirac–Fock–Breit–Gaunt (DFBG) and nonrelativistic (NR) Hartree–Fock (HF) calculations for seaborgium hexacarbonyl Sg(CO)6 predict atomization energies (Ae) of 68.81, 69.28, and 67.69 eV, respectively, at the corresponding optimized octahedral geometry. However, our DF, DFBG, and NR HF calculations for the isomer Sg(OC)6 yield atomization energies of 64.30, 64.77, and 62.62 eV, respectively, at the optimized geometry for this species. The optimized Sg–C and C–O bond distances (in Å) for octahedral Sg(CO)6 using our DF (NR) calculations are 2.15 (2.32) and 1.11 (1.11), respectively. However, the optimized Sg–O and O–C bond distances (in Å) for the isomer octahedral Sg(OC)6 obtained with our DF (NR) calculations are 2.80 (2.73) and 1.10 (1.11), respectively. Our prediction of the greater stability of Sg(CO)6 isomer at both the relativistic (DF and DFBG) and the NR HF levels of theory lends further support to the detection of Sg(CO)6 in the state-of-the-art gas-phase experimental studies of the carbonyl complex of seaborgium reported by Even et al. [Science 345(6203), 1491 (2014)].http://dx.doi.org/10.1063/5.0152081 |
| spellingShingle | Gulzari L. Malli Relativistic and magnetic Breit effects for the reaction Sg + 6CO → Sg(CO)6 and Sg(OC)6: Prediction of the existence and atomization energy of the isomer Sg(OC)6 AIP Advances |
| title | Relativistic and magnetic Breit effects for the reaction Sg + 6CO → Sg(CO)6 and Sg(OC)6: Prediction of the existence and atomization energy of the isomer Sg(OC)6 |
| title_full | Relativistic and magnetic Breit effects for the reaction Sg + 6CO → Sg(CO)6 and Sg(OC)6: Prediction of the existence and atomization energy of the isomer Sg(OC)6 |
| title_fullStr | Relativistic and magnetic Breit effects for the reaction Sg + 6CO → Sg(CO)6 and Sg(OC)6: Prediction of the existence and atomization energy of the isomer Sg(OC)6 |
| title_full_unstemmed | Relativistic and magnetic Breit effects for the reaction Sg + 6CO → Sg(CO)6 and Sg(OC)6: Prediction of the existence and atomization energy of the isomer Sg(OC)6 |
| title_short | Relativistic and magnetic Breit effects for the reaction Sg + 6CO → Sg(CO)6 and Sg(OC)6: Prediction of the existence and atomization energy of the isomer Sg(OC)6 |
| title_sort | relativistic and magnetic breit effects for the reaction sg 6co sg co 6 and sg oc 6 prediction of the existence and atomization energy of the isomer sg oc 6 |
| url | http://dx.doi.org/10.1063/5.0152081 |
| work_keys_str_mv | AT gulzarilmalli relativisticandmagneticbreiteffectsforthereactionsg6cosgco6andsgoc6predictionoftheexistenceandatomizationenergyoftheisomersgoc6 |