- PII
- S3034553725090094-1
- DOI
- 10.7868/S3034553725090094
- Publication type
- Article
- Status
- Published
- Authors
- Volume/ Edition
- Volume 99 / Issue number 9
- Pages
- 1360-1367
- Abstract
- Abstract. The dependence of contributions of electrons of valence molecular orbitals (MOs) of AnO (An = Th – Lr) to bond occupancies (according to Malliken) on the atomic number has been obtained by the relativistic method of discrete variation. It has been observed that electrons of external valence MOs (VVMOs) strengthen the bonding, while electrons of internal valence MOs (IVMOs) weaken such bonding on average by one-third. The efficiency (observed in the experiment) of VVMO formation characterizes the peculiarity of chemical bonding of actinide dioxides. With increasing , the influence of valence MO electrons on the covalent bond significantly decreases and it acquires a more ionic character. Significant effects of covalent bonding in AnO are observed due to the overlap of not only An 6- but also An 6- and An 5-atomic orbitals with ligand orbitals.
- Keywords
- диоксиды актиноидов внешние и внутренние валентные MO заселенность связей
- Date of publication
- 13.03.2026
- Year of publication
- 2026
- Number of purchasers
- 0
- Views
- 24
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