| Autor: |
de Melo GF; Department of Chemistry and Biochemistry, The University of Alabama, Tuscaloosa, Alabama 35401, United States., Dixon DA; Department of Chemistry and Biochemistry, The University of Alabama, Tuscaloosa, Alabama 35401, United States. |
| Abstrakt: |
Spectroscopic and thermodynamics properties including bond dissociation energies (BDEs), adiabatic electron affinities (AEAs), and ionization energies (IEs) have been predicted for AcH and PaH using the Feller-Peterson-Dixon composite approach. Comparisons with previous studies on ThH and UH were performed to identify possible trends in the actinide series. Multireference CASPT2 calculations were used to predict the spin-orbit effects and obtain potential energy curves for the low-lying Ω states around the equilibrium distance as well as the vertical detachment energies (VDEs) from AcH - and PaH - to excited states of the neutral species. The calculated AEA for AnH (An = Ac, Th, Pa, U) showed that the AEA increases from AcH (0.425 eV) to ThH (0.820 eV) and decreases to PaH (0.781 eV) and to UH (0.457 eV), whereas the IE values are 5.887 eV (AcH), 6.181 eV (ThH), 6.204 eV (PaH), and 6.182 eV (UH). The ground state of AcH, AcH - , PaH, and PaH - are predicted to be 1 Σ + 0 , 2 Π 3/2 , 3 H 4 , and 4 I 9/2 , respectively. The BDEs for AcH and PaH are 276.4 and 237.2 kJ/mol, and those for AcH - and PaH - are 242.8 and 239.8 kJ/mol, respectively. The natural bond analysis shows a significant ionic character, An + H - , in the bonding of the neutral hydrides. |
