Exploration of the potential energy surface of the ethanol hexamer.
作者： Alhadji Malloum , Jean Jules Fifen , Jeanet Conradie
DOI: 10.1063/1.5085843
关键词:
摘要: The potential energy surfaces (PESs) of the neutral ethanol clusters is among complex PESs clusters. This due to fact that monomer has three different isomers. In this work, we propose a systematic procedure thoroughly explore PES hexamer can be extended other Thus, started with thorough exploration using ABCluster code which uses Lennard-Jones model. resulting structures are further optimized at APFD/6-31++g(d,p) level theory {APFD refers initials first four authors in Austin et al. [J. Chem. Theory Comput. 8, 4989-5007 (2012)]}. Finally, 68 APFD have been fully re-optimized second order Moller-Plesset perturbation (MP2) method associated aug-cc-pVDZ basis set As result, an isomer constituted two trans monomers, gauche+ and gauche- predicted most stable structure ABCluster. Full optimizations MP2/aug-cc-pVDZ levels confirm iso-energetic hexamer. We found least monomers. highlights importance taking into account all possible monomers addition, having their relative energies within 1.7 kcal mol-1 cyclic structures. results show branched lies above theory.
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