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

Authors
Jamroz, MH Dobrowolski, JC
Citation
Mh. Jamroz et Jc. Dobrowolski, Potential energy distribution (PED) analysis of DFT calculated IR spectra of the most stable Li, Na, and Cu(I) diformate molecules, J MOL STRUC, 565, 2001, pp. 475-480
Citations number
18
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF MOLECULAR STRUCTURE
ISSN journal
00222860 → ACNP
Volume
565
Year of publication
2001
Pages
475 - 480
Database
ISI
SICI code
0022-2860(20010530)565:<475:PED(AO>2.0.ZU;2-Y
Abstract
For the most stable Li, Na, and Cu(I) diformates we present the vibrational spectra, supported by potential energy distribution (PED) analysis, and th e interaction energies between formic acid and metal formate by the DFT (B3 PW91) method. FED analysis of the theoretical spectra forms the basis for t he elucidation of the future matrix isolation IR spectra. (C) 2001 Elsevier Science B.V. All rights reserved.