Theoretical IR spectra of the (2 : 1) ammonia-carbon dioxide system

Authors
Jamroz, MH Dobrowolski, JC Borowiak, MA
Citation
Mh. Jamroz et al., Theoretical IR spectra of the (2 : 1) ammonia-carbon dioxide system, VIB SPECTR, 22(1-2), 2000, pp. 157-161
Citations number
8
Categorie Soggetti
Spectroscopy /Instrumentation/Analytical Sciences
Journal title
VIBRATIONAL SPECTROSCOPY
ISSN journal
09242031 → ACNP
Volume
22
Issue
1-2
Year of publication
2000
Pages
157 - 161
Database
ISI
SICI code
0924-2031(200002)22:1-2<157:TISOT(>2.0.ZU;2-J
Abstract
IR spectra were calculated for CO2, ammonia, (2:1) ammonia-CO2 complex, car bamic acid, and (1:1) ammonia-carbamic acid complex at the B3PW91/6-311 + G** level. For the spectra predicted, a potential energy distribution (PED ) was calculated to form the basis for the elucidation of experimental IR d ata. (C) 2000 Elsevier Science B.V. All rights reserved.