DFT and ab initio composite methods: Investigation of oxygen fluoride species
نویسندگان
چکیده
منابع مشابه
Ab initio Calculations SWNTs and Investigation of Interaction Atoms of Oxygen with that by Computational Calculations
In this work, theoretical investigations on carbon nanotube with oxygen atom have been carried out by firstprinciplescalculations and density functional theory and hartree fock theory in 3-216 and 6-316 basis sets. Theinteraction energy of the oxygen atom to a CNT is calculated. The effects of this substitutions have beeninvestigated on the during transplantation (10,0) single-walled carbon nan...
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in this work, theoretical investigations on carbon nanotube with oxygen atom have been carried out by firstprinciplescalculations and density functional theory and hartree fock theory in 3-216 and 6-316 basis sets. theinteraction energy of the oxygen atom to a cnt is calculated. the effects of this substitutions have beeninvestigated on the during transplantation (10,0) single-walled carbon nan...
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ژورنال
عنوان ژورنال: Computational and Theoretical Chemistry
سال: 2016
ISSN: 2210-271X
DOI: 10.1016/j.comptc.2016.08.024