Determination of molecular properties for moscovium halides (McF and McCl)

Author(s)

Santiago, Regis T. ^[1] ; Haiduke, Roberto L. A. ^[1]

Affiliation

^[1] Univ Sao Paulo, Inst Quim Sao Carlos, Dept Quim & Fis Mol, Av Trabalhador San Carlense 400, BR-13560970 Sao Carlos, SP - Brazil

• Document type: Journal article
• Source: THEORETICAL CHEMISTRY ACCOUNTS; v. 139, n. 3 MAR 9 2020.
• Web of Science Citations: 0

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 (r(e)) of 2.287 angstrom, an equilibrium dipole moment (mu(e)) of 6.59 D and a harmonic vibrational frequency (omega(e)) of 405 cm(-1) for McF. On the other hand, the results for McCl show r(e), mu(e) and omega(e) values equal to 2.728 angstrom, 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. (AU)

• FAPESP's process: 14/23714-1 - Electronic structure relativistic calculations for evaluation of new prolapse-free basis sets
• Grantee: Roberto Luiz Andrade Haiduke
• Support Opportunities: Regular Research Grants
• FAPESP's process: 10/18743-1 - Employment of multipoles from the quantum theory of atoms in molecules and kinetic studies in systems found in the interstellar medium
• Grantee: Roberto Luiz Andrade Haiduke
• Support Opportunities: Regular Research Grants