Calculation of positron binding energies of amino acids with the any-particle molecular-orbital approach

Author(s)

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

Affiliation

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

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

• Document type: Journal article
• Source: Physical Review A; v. 89, n. 5 MAY 14 2014.
• Web of Science Citations: 16

Abstract

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)

• FAPESP's process: 11/04986-2 - Dynamics of metastable states
• Grantee: Márcio Teixeira do Nascimento Varella
• Support Opportunities: Regular Research Grants
• FAPESP's process: 13/07712-6 - Positron affinities of polyatomic molecules: implementation of explicitly correlated Gaussians in the any particle molecular orbital method
• Grantee: Márcio Teixeira do Nascimento Varella
• Support Opportunities: Research Grants - Visiting Researcher Grant - International