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

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{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.

Authors:
;  [1];  [2]
  1. Indian Institute of Technology, Madras (India)
  2. Indian Institute of Science, Bangalore (India) [and others
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
482340
Resource Type:
Journal Article
Resource Relation:
Journal Name: International Journal of Quantum Chemistry; Journal Volume: 55; Journal Issue: 6; Other Information: PBD: 15 Sep 1995
Country of Publication:
United States
Language:
English
Subject:
40 CHEMISTRY; 66 PHYSICS; 36 MATERIALS SCIENCE; CYANIDES; VIBRATIONAL STATES; AMMONIA; LITHIUM COMPLEXES; MOLECULAR ORBITAL METHOD; POTENTIAL ENERGY

Citation Formats

Mohandas, P., Shivaglal, M.C., and Chandrasekhar, J. Ab initio molecular orbital calculations on the associated complexes of lithium cyanide with ammonia. United States: N. p., 1995. Web. doi:10.1002/qua.560550606.
Mohandas, P., Shivaglal, M.C., & Chandrasekhar, J. Ab initio molecular orbital calculations on the associated complexes of lithium cyanide with ammonia. United States. doi:10.1002/qua.560550606.
Mohandas, P., Shivaglal, M.C., and Chandrasekhar, J. Fri . "Ab initio molecular orbital calculations on the associated complexes of lithium cyanide with ammonia". United States. doi:10.1002/qua.560550606.
@article{osti_482340,
title = {Ab initio molecular orbital calculations on the associated complexes of lithium cyanide with ammonia},
author = {Mohandas, P. and Shivaglal, M.C. and Chandrasekhar, J.},
abstractNote = {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.},
doi = {10.1002/qua.560550606},
journal = {International Journal of Quantum Chemistry},
number = 6,
volume = 55,
place = {United States},
year = {Fri Sep 15 00:00:00 EDT 1995},
month = {Fri Sep 15 00:00:00 EDT 1995}
}