N2–N2 interaction potential from ab initio calculations, with application to the structure of (N2)2
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...
متن کاملab 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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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 1980
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.439067