Ab initio molecular orbital calculations on the associated complexes of lithium cyanide with ammonia

Mohandas, P and Shivaglal, MC and Chandrasekhar, J and Singh, Surjit (1995) Ab initio molecular orbital calculations on the associated complexes of lithium cyanide with ammonia. In: International Journal of Quantum Chemistry, 55 (6). pp. 477-484.

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Abstract

Ab initio molecular orbital (MO) calculations with the 3-21G and 6-31G basis sets are carried out on a series of complexes of $NH_3 with Li^+, C \equiv N-, LiCN$, and its isomer LiNC. The BSSE-corrected interaction energies, geometrical parameters, internal force constants, and harmonic vibrational frequencies are evaluated for 15 species. Complexes with trifurcated $(C_{3v})$ structures are calculated to be saddle points on the potential energy surfaces and have one imaginary frequency each. Calculated energies, geometrical parameters, internal force constants, and harmonic vibrational frequencies of the various species considered are discussed in terms of the nature of association of LiCN with ammonia. The vibrational frequencies of the relevant complexed species are compared with the experimental frequencies reported earlier for solutions of lithium cyanide in liquid ammonia.

Item Type:	Journal Article
Publication:	International Journal of Quantum Chemistry
Publisher:	John Wiley & Sons, Inc.
Additional Information:	The copyright belongs to John Wiley & Sons, Inc.
Department/Centre:	Division of Chemical Sciences > Organic Chemistry
Date Deposited:	28 Mar 2006
Last Modified:	31 Mar 2011 10:35
URI:	http://eprints.iisc.ac.in/id/eprint/6144

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