We found a match
Your institution may have access to this item. Find your institution then sign in to continue.
- Title
Determination of molecular properties for moscovium halides (McF and McCl).
- Authors
Santiago, Régis T.; Haiduke, Roberto L. A.
- Abstract
Advanced relativistic quantum chemistry calculations were used for the first time to provide accurate determinations of fundamental molecular properties for two moscovium halides (McX, X = F and Cl). The recommended values presented here were obtained with the X2C-MMF-CCSD-T/RPF-4Z level of theory. Thus, we determined an equilibrium bond length (re) of 2.287 Å, an equilibrium dipole moment (μe) of 6.59 D and a harmonic vibrational frequency (ωe) of 405 cm−1 for McF. On the other hand, the results for McCl show re, μe and ωe values equal to 2.728 Å, 7.46 D and 244 cm−1, respectively. The same Mc+–X− polarity is predicted in molecules of both halides. The equilibrium dissociation energies attained in X2C-MMF-(FS)CCSD/RPF-4Z calculations are 4.04 and 3.45 eV for McF and McCl, respectively. Therefore, the Mc–F and Mc–Cl bonds are predicted to be slightly stronger than Bi–F and Bi–Cl ones, respectively. Finally, the huge values obtained for dipole moments in the molecules studied strongly suggest that moscovium halides are predominantly ionic compounds.
- Subjects
HALIDES; DIPOLE moments; MOLECULAR magnetic moments; CHEMICAL bond lengths; SUPERHEAVY elements
- Publication
Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, Vol 139, Issue 3, p1
- ISSN
1432-881X
- Publication type
Article
- DOI
10.1007/s00214-020-2573-4