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(Referência obtida automaticamente do Web of Science, por meio da informação sobre o financiamento pela FAPESP e o número do processo correspondente, incluída na publicação pelos autores.)

Nonnuclear Attractors in Heteronuclear Diatomic Systems

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Autor(es):
Terrabuio, Luiz Alberto [1] ; Teodoro, Tiago Quevedo [1] ; Matta, Cherif F. [2, 3] ; Andrade Haiduke, Roberto Luiz [1]
Número total de Autores: 4
Afiliação do(s) autor(es):
[1] Univ Sao Paulo, Inst Quim Sao Carlos, Dept Quim & Fis Mol, Av Trabalhador Sao Carlense, 400-CP 780, BR-13560970 Sao Carlos, SP - Brazil
[2] St Marys Univ, Halifax, NS B3H 3C3 - Canada
[3] Mt St Vincent Univ, Dept Chem & Phys, Halifax, NS B3M 2J6 - Canada
Número total de Afiliações: 3
Tipo de documento: Artigo Científico
Fonte: Journal of Physical Chemistry A; v. 120, n. 8, p. 1168-1174, MAR 3 2016.
Citações Web of Science: 8
Resumo

Nonnuclear attractors (NNAs) are observed in the electron density of a variety of systems, but the factors governing their appearance and their contribution to the system's properties remain a mystery. The NNA occurring in homo- and heteronuclear diatomics of main group elements with atomic numbers up to Z = 38 is investigated computationally (at the UCCSD/cc-pVQZ level of theory) by varying internuclear separations. This was done to determine the NNA occurrence window along with the evolution of the respective pseudoatomic basin properties. Two distinct categories of NNAs were detected in the data analyzed by means of catastrophe theory. Type ``a{''} implies electronic charge transfer between atoms mediated by a pseudoatom. Type ``b{''} shows an initial relocation of some electronic charge to a pseudoatom, which posteriorly returns to the same atom that donated this charge in the first place. A small difference of polarizability between the atoms that compose these heteronuclear diatomics seems to favor NNA formation. We also show that the NNA arising tends to result in some perceptible effects on molecular dipole and/or quadrupole moment curves against internuclear distance. Finally, successive cationic ionization results in the fast disappearance of the NNA in Lie indicating that its formation is mainly governed by the field generated by the quantum mechanical electronic density and only depends parametrically on the bare nuclear field/potential at a given molecular geometry. (AU)

Processo FAPESP: 12/22143-5 - Desenvolvimento de conjuntos polarizados de funções de base relativísticas do tipo Gaussianas e aplicações em cálculos relativísticos
Beneficiário:Tiago Quevedo Teodoro
Linha de fomento: Bolsas no Brasil - Doutorado
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
Linha de fomento: Auxílio à Pesquisa - Regular