Theoretical vibrational spectra of diformates: Diformate anion

Authors
Dobrowolski, JC Jamroz, MH Kazimirski, JK Bajdor, K Borowiak, MA Larsson, R
Citation
Jc. Dobrowolski et al., Theoretical vibrational spectra of diformates: Diformate anion, J MOL STRUC, 483, 1999, pp. 183-187
Citations number
18
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF MOLECULAR STRUCTURE
ISSN journal
00222860 → ACNP
Volume
483
Year of publication
1999
Pages
183 - 187
Database
ISI
SICI code
0022-2860(19990525)483:<183:TVSODD>2.0.ZU;2-3
Abstract
The IR spectrum of the most stable diformate anion was calculated at the MP 2/6-311 + + G(3df, 3pd), RHF/6-311 + + G**, and B3PW91/6-311 + + G** levels . The internal coordinates were defined for the diformate anion and used in potential energy distribution (PED) analysis. The FED analysis of the theo retical spectra form the basis for elucidation of the future matrix isolati on IR spectra. (C) 1999 Elsevier Science B.V. All rights reserved.