Quantum-Chemical Modelling of Clusters     NH3· (Н2О) N, Forming in Processes of Gas  and Oil - Refining Industry.

Najlaa Rajab

doi:10.52716/jprs.v2i1.31

Quantum-Chemical Modelling of Clusters NH3· (Н2О) N, Forming in Processes of Gas and Oil - Refining Industry.

Authors

Najlaa Rajab Southern Oil Company / Research and Quality Control Department

DOI:

https://doi.org/10.52716/jprs.v2i1.31

Keywords:

Quantum-chemical calculations, am-monia, RHF/3-21G, RHF/6-31G**, В3LYP/6-31G**, MP2/6-31G**, cluster

Abstract

A number of significant structures of NH₃ (H₂O)_n (n= 1- 6) clusters have been identified by the quantum chemical methods ( RHF/3-21G, RHF/6-31G**, В3LYP/6-31G**, MP2/6-31G**). The cluster’s geometry configurations and intermolecular energy have been calculated

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Published

2011-02-01

How to Cite

(1)

Rajab, N. Quantum-Chemical Modelling of Clusters NH3· (Н2О) N, Forming in Processes of Gas and Oil - Refining Industry. Journal of Petroleum Research and Studies 2011, 2, 26-41.