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

Autor(es)

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

Afiliação do(s) autor(es)

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

• Tipo de documento: Artigo Científico
• Fonte: THEORETICAL CHEMISTRY ACCOUNTS; v. 139, n. 3 MAR 9 2020.
• Citações Web of Science: 0

Resumo

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)

• Processo FAPESP: 14/23714-1 - Cálculos relativísticos de estrutura eletrônica para avaliação de novos conjuntos de funções de base sem prolapso variacional
• Beneficiário: Roberto Luiz Andrade Haiduke
• Modalidade de apoio: Auxílio à Pesquisa - Regular
• Processo FAPESP: 10/18743-1 - Uso de multipolos da teoria quântica de átomos em moléculas e estudos cinéticos em sistemas encontrados no meio interestelar
• Beneficiário: Roberto Luiz Andrade Haiduke
• Modalidade de apoio: Auxílio à Pesquisa - Regular