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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
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.ernet.in/id/eprint/13197

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