Volume : IV, Issue : X, October - 2015

DFT studies of small rare–gas clusters

Koushiki Gupta, Asoke P. Chattopadhyay

Abstract :

Small rare gas clusters Rgn (n=3–7) has been studied at the DFT level using a fairly large basis set (aug–cc–pV5Z) and PBELYP functional. Potential energy curves of ground states over some interatomic distances have been plotted. Binding energy and equiliium bond distance values agree with experimental findings.

Article: Download PDF    DOI : https://www.doi.org/10.36106/paripex  

Cite This Article:

Koushiki Gupta, Asoke P. Chattopadhyay DFT studies of small rare-gas clusters Paripex-Indian Journal Of Research, Vol: 4, Issue : 10 October 2015

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