Journal
JOURNAL OF MOLECULAR STRUCTURE
Volume 565, Issue -, Pages 475-480Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/S0022-2860(00)00908-X
Keywords
DFT; diformates; Li; Na; Cu(I); HCOOH; potential energy distribution; IR
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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.
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