Potential energy distribution (PED) analysis of DFT calculated IR spectra of the most stable Li, Na, and Cu(I) diformate molecules

For the most stable Li, Na, and Cu(I) diformates we present the vibrational spectra, supported by potential energy distribution (PED) analysis, and the interaction energies between formic acid and metal formate by the DFT (B3PW91) method. FED analysis of the theoretical spectra forms the basis for the elucidation of the future matrix isolation IR spectra. (C) 2001 Elsevier Science B.V. All rights reserved.