Ab initio investigation on geometrically optimized dimer-pyrrole and aluminum atom interaction

• Main Authors: Villagracia, Al Rey, Padama, Allan, Pobre, Romeric, Manzano, Enrique, Manzano, Ma. Carla, Quiroga, Reuben
• Format: text
• Published: Animo Repository 2009
• Subjects: Molecules—Models; Molecular dynamics; Atomic, Molecular and Optical Physics; Physical Sciences and Mathematics; Physics
• Online Access: https://animorepository.dlsu.edu.ph/faculty_research/12306
• Institution: De La Salle University

We calculated ground-state binding energies of geometrically optimized dimer-pyrrole (di-Py), Aluminum (Al) atom, and Dimer Pyrrole Aluminum at different distance and angles using PCGAMESS to determine the highest binding energy. Finding the said position is the initial step in studying the adsorpti...