Density functional calculations of Van der Waals clusters: NeN2+ as a case study
Author/Authors :
Subramanian، نويسنده , , V. and Venkatesh، نويسنده , , K. and Prabha، نويسنده , , D.Mary and Ramasami، نويسنده , , T.، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 1997
Pages :
4
From page :
9
To page :
12
Abstract :
Hybrid density functional theory (DFT) methods have been employed to investigate the binding energy and geometry of the Van der Waals cluster NeN2+. The results are compared with MP2 computations. DFT predicts a large binding energy for the cluster as compared to the MP2 calculation.
