Density functional calculations of Van der Waals clusters: NeN2+ as a case study

Subramanian, V. ; Venkatesh, K. ; Prabha, D.Mary ; Ramasami, T. (1997) Density functional calculations of Van der Waals clusters: NeN2+ as a case study Chemical physics letters, 276 (1-2). pp. 9-12. ISSN 0009-2614

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Official URL: http://www.sciencedirect.com/science/article/pii/S...

Related URL: http://dx.doi.org/10.1016/S0009-2614(97)88027-X

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.

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ID Code:107974
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