Autor(es)

Charry, J. ^[1] ; Romero, J. ^[1] ; Varella, M. T. do N. ^[2] ; Reyes, A. ^[1]

Afiliação do(s) autor(es)

^[1] Univ Nacl Colombia, Dept Chem, Bogota 111321, Cundinamarca - Colombia

^[2] Univ Sao Paulo, Inst Fis, BR-05315970 Sao Paulo - Brazil

• Tipo de documento: Artigo Científico
• Fonte: Physical Review A; v. 89, n. 5 MAY 14 2014.
• Citações Web of Science: 16

Resumo

We report positron binding energies (PBEs) for the 20 standard amino acids in the global minimum, hydrogen-bonded, and zwitterionic forms. The calculations are performed at the any-particle molecular-orbital (APMO) Hartree-Fock (HF), Koopmans' theorem (KT), second-order Moller-Plesset (MP2), and second-order propagator (P2) levels of theory. Our study reveals that the APMO KT and APMO P2 methods generally provide higher PBEs than the APMO HF and APMO MP2 methods, respectively, with only a fraction of the computational costs of the latter. We also discuss the impact of the choice of the positronic center on the PBEs and propose a simple and inexpensive procedure, based on the condensed Fukui functions of the parent molecules, to select the most suitable expansion center. The results reported so far indicate that APMO KT and APMO P2 methods are convenient options for a qualitative or semiquantitative analysis of positron binding in medium to large polyatomic systems. (AU)

• Processo FAPESP: 11/04986-2 - Dinâmica de estados meta-estáveis
• Beneficiário: Márcio Teixeira do Nascimento Varella
• Modalidade de apoio: Auxílio à Pesquisa - Regular
• Processo FAPESP: 13/07712-6 - Afinidades positrônicas de moléculas poliatômicas: implementação de gaussianas explicitamente correlacionadas no método Any Particle Molecular Orbital
• Beneficiário: Márcio Teixeira do Nascimento Varella
• Modalidade de apoio: Auxílio à Pesquisa - Pesquisador Visitante - Internacional