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Ab initio molecular orbital calculations on the associated complexes of lithium cyanide with ammonia
Author(s) -
Mohandas P.,
Shivaglal M. C.,
Chandrasekhar J.,
Singh Surjit
Publication year - 1995
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560550606
Subject(s) - chemistry , ab initio , force constant , lithium (medication) , computational chemistry , molecular orbital , cyanide , harmonic , ammonia , molecular vibration , ab initio quantum chemistry methods , gaussian orbital , atomic physics , molecular physics , molecule , physics , inorganic chemistry , organic chemistry , quantum mechanics , medicine , endocrinology
Ab initio molecular orbital ( MO ) calculations with the 3‐21 G and 6‐31 G basis sets are carried out on a series of complexes of NH 3 with Li + , CN − , 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 3 v ) 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. © 1995 John Wiley & Sons, Inc.