The ground-state potential energy curve of the radium dimer from relativistic coupled cluster calculations

Autor(es)

Teodoro, Tiago Quevedo ^{[1, 2]} ; Andrade Haiduke, Roberto Luiz ^[2] ; Dammalapati, Umakanth ^[3] ; Knoop, Steven ^[4] ; Visscher, Lucas ^[1]

Afiliação do(s) autor(es)

^[1] Vrije Univ Amsterdam, Amsterdam Ctr Multiscale Modeling, NL-1081 HV Amsterdam - Netherlands

^[2] Univ Sao Paulo, Sao Carlos Inst Chem, Dept Chem & Mol Phys, BR-13560970 Sao Carlos, SP - Brazil

^[3] Univ Dodoma, Dept Phys, Dodoma - Tanzania

^[4] Vrije Univ Amsterdam, Dept Phys & Astron, LaserLab, NL-1081 HV Amsterdam - Netherlands

• Tipo de documento: Artigo Científico
• Fonte: Journal of Chemical Physics; v. 143, n. 8 AUG 28 2015.
• Citações Web of Science: 2

Resumo

The potential energy curve for the ground-state of radium dimer (Ra-2) is provided by means of atomic and molecular relativistic coupled cluster calculations. The short-range part of this curve is defined by an equilibrium bond length of 5.324 angstrom, a dissociation energy of 897 cm(-1), and a harmonic vibrational frequency of 20.5 cm(-1). The asymptotic behavior at large interatomic distances is characterized by the van der Waals coefficients C-6 = 5.090 x 10(3), C-8 = 6.978 x 10(5), and C-10 = 8.786 x 10(7) atomic units. The two regions are matched in an analytical potential to provide a convenient representation for use in further calculations, for instance, to model cold collisions between radium atoms. This might become relevant in future experiments on ultracold, optically trapped, radioactive radium atoms that are used to search for a permanent electric dipole moment. (C) 2015 AIP Publishing LLC. (AU)

• Processo FAPESP: 14/02939-5 - Aplicação dos conjuntos relativísticos de funções de base gaussianas polarizados em acurados cálculos moleculares de curvas de energia potencial
• Beneficiário: Tiago Quevedo Teodoro
• Linha de fomento: Bolsas no Exterior - Estágio de Pesquisa - Doutorado