Ab initio molecular orbital calculations on the associated complexes of lithium cyanide with ammonia
Journal Article
·
· International Journal of Quantum Chemistry
- Indian Institute of Technology, Madras (India)
- Indian Institute of Science, Bangalore (India); and others
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{sub 3} with Li{sup +}, C{triple_bond}N{sup -}, 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{sub 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. 40 refs., 1 fig., 4 tabs.
- Sponsoring Organization:
- USDOE
- OSTI ID:
- 482340
- Journal Information:
- International Journal of Quantum Chemistry, Journal Name: International Journal of Quantum Chemistry Journal Issue: 6 Vol. 55; ISSN IJQCB2; ISSN 0020-7608
- Country of Publication:
- United States
- Language:
- English
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