Ab initio studies of ammonia complexes $NH_3 ..X_2$

Kulkarni, GV and Chandra, Asish K (1987) Ab initio studies of ammonia complexes $NH_3 ..X_2$. In: Journal of Molecular Structure (Theochem), 38 (3-4). pp. 357-362.

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Abstract

An ab initio study with counterpoise corrections is reported on mol. complexes of $NH_3$ with $Li_2$, $C_2$ and $N_2$ using the 4-31G basis set. Intermol. correlation terms are calcd. with the polarization basis set and added to the single-configuration SCF energies of the composite systems. Results show that $NH_3$ can form stable van der Waals' complexes with $Li_2$ and $C_2$.

Item Type:	Journal Article
Publication:	Journal of Molecular Structure (Theochem)
Publisher:	Elsevier Science Publishers B.V.
Additional Information:	Copyright belongs to Elsevier Science Publishers B.V.
Department/Centre:	Division of Chemical Sciences > Inorganic & Physical Chemistry
Date Deposited:	07 Mar 2008
Last Modified:	19 Sep 2010 04:43
URI:	http://eprints.iisc.ac.in/id/eprint/13197

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