Title :
DFT studies of closely bound ground state of (N2-N2)+1 ionic dimmer
Author :
Hamdani, Ajmal H. ; Shahdin, Sheikh
Author_Institution :
Pakistan Inst. of Lasers & Opt., Rawalpindi
Abstract :
A detailed DFT study of the ground state of (N2-N2)+1 ionic dimer has been carried out in closely bound region from 1.2 Aring to 2.50 Aring using different DFT methods and Basis sets. A real potential energy minima has been found to exist at r = 1.20 Aring and R = 1.63 Aring for D2h symmetry group. The potential energy levels and other physical properties of the dimmer are reported at B3LYP / 6-311++g** level of the theory. D2h symmetry group has been found to be the most stable structure.
Keywords :
density functional theory; ground states; molecular configurations; nitrogen; potential energy functions; (N2-N2)+1 ionic dimer; B3LYP/6-311++g** level; D2h symmetry group; DFT method; N2-N2; density functional theory; ground state; potential energy curves; Atomic measurements; Bonding; Constraint optimization; Density functional theory; Geometry; Nitrogen; Packaging; Potential energy; Stationary state;
Conference_Titel :
Quantum, Nano, and Micro Technologies, 2007. ICQNM '07. First International Conference on
Conference_Location :
Guadeloupe City
Electronic_ISBN :
0-7695-2759-0
DOI :
10.1109/ICQNM.2007.7
