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DFT studies of closely bound ground state of (N2-N2)+1 ionic dimmer

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2 Author(s)
Hamdani, A.H. ; Pakistan Inst. of Lasers & Opt., Rawalpindi ; Shahdin, S.

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.

Published in:

Quantum, Nano, and Micro Technologies, 2007. ICQNM '07. First International Conference on

Date of Conference:

2-6 Jan. 2007