Ab initio investigation on geometrically optimized dimer-pyrrole and aluminum atom interaction
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...
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Main Authors: | , , , , , |
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Format: | text |
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Animo Repository
2009
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Online Access: | https://animorepository.dlsu.edu.ph/faculty_research/12306 |
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Institution: | De La Salle University |