A comparative of quantum mechanical Calculations on adsorption of CCl2O by Carbon-Carbon & Aluminum-Nitride Nanotubes
AK Babaheydari - Oriental Journal of Chemistry, 2015 - search.proquest.com
Oriental Journal of Chemistry, 2015•search.proquest.com
In this paper, is calculated structural optimization and interactions on surface nanotubes
(AlN, CNT) and phosgene. Based on the optimized ground state geometries using B3LYP/6-
31G* method, the NBO analysis of donor-acceptor (bond-anti bond) interactions revealed
that the stabilizationenergies associated with the electronic delocalization.
(AlN, CNT) and phosgene. Based on the optimized ground state geometries using B3LYP/6-
31G* method, the NBO analysis of donor-acceptor (bond-anti bond) interactions revealed
that the stabilizationenergies associated with the electronic delocalization.
Abstract
In this paper, is calculated structural optimization and interactions on surface nanotubes (AlN, CNT) and phosgene. Based on the optimized ground state geometries using B3LYP/6-31G* method, the NBO analysis of donor-acceptor (bond-anti bond) interactions revealed that the stabilizationenergies associated with the electronic delocalization.
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