| Autor: |
North SC; Department of Chemistry, Michigan State University, East Lansing, Michigan48824, United States., Almeida NMS; Department of Chemistry, Michigan State University, East Lansing, Michigan48824, United States., Melin TRL; Department of Chemistry, Michigan State University, East Lansing, Michigan48824, United States., Wilson AK; Department of Chemistry, Michigan State University, East Lansing, Michigan48824, United States. |
| Jazyk: |
angličtina |
| Zdroj: |
The journal of physical chemistry. A [J Phys Chem A] 2023 Jan 12; Vol. 127 (1), pp. 107-121. Date of Electronic Publication: 2023 Jan 03. |
| DOI: |
10.1021/acs.jpca.2c06968 |
| Abstrakt: |
Complete active space self-consistent field (CASSCF) and multireference configuration interaction with Davidson correction (MRCI+Q) calculations have been carried out for lawrencium fluoride (LrF) and lawrencium oxide (LrO) molecules, detailing 19 and 20 electronic states for LrF and LrO, respectively. For LrF, two dissociation channels were considered, Lr( 2 P)+F( 2 P) and Lr( 2 D)+F( 2 P). However, due to the more complex electronic manifold of LrO, three dissociation channels were computed: Lr( 2 P)+O( 3 P), Lr( 2 D)+O( 3 P), and Lr( 2 P)+O( 1 D). In addition, equilibrium bond lengths, harmonic vibrational frequencies ω e , anharmonicity constants ω e χ e , Δ G 1/2 values, and excitation energies T e for the ground and several excited electronic states were calculated for both molecules, for the first time. Bond dissociation energies (BDEs) were calculated for LrF and LrO using several different levels of theory: unrestricted coupled-cluster with single, double, and perturbative triple excitations (UCCSD(T)), density functional theory (B3LYP, TPSS, M06-L, and PBE), and the correlation-consistent composite approach developed for f -elements ( f -ccCA). |
| Databáze: |
MEDLINE |
| Externí odkaz: |
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