Infrared absorption spectra of matrix-isolated cis, cis-HOONO and its ab initio CCSD(T) anharmonic vibrational bands

Xu Zhang; Mark R Nimlos; G Barney Ellison; Mychel E Varner; John F Stanton

doi:10.1063/1.2163343

Infrared absorption spectra of matrix-isolated cis, cis-HOONO and its ab initio CCSD(T) anharmonic vibrational bands

J Chem Phys. 2006 Feb 28;124(8):084305. doi: 10.1063/1.2163343.

Authors

Xu Zhang¹, Mark R Nimlos, G Barney Ellison, Mychel E Varner, John F Stanton

Affiliation

¹ Department of Chemistry and Biochemistry, University of Colorado, Boulder, Colorado 80309-0215, USA. xu.zhang@colorado.edu

PMID: 16512714
DOI: 10.1063/1.2163343

Abstract

The infrared absorption spectra of matrix-isolated cis, cis-peroxynitrous acid (HOONO and DOONO) in argon have been observed. Six of the nine fundamental vibrational modes for cis, cis-HOONO have been assigned definitively, and one tentatively. Coupled-cluster, ab initio anharmonic force field calculations were used to help guide some of the assignments. The experimental matrix frequencies (cm(-1)) for cis, cis-HOONO are (a' modes) nu1 = 3303+/-1, nu2 = 1600.6+/-0.6, nu3 = 1392+/-1, nu4 = 922.8+/-0.5, nu5 = 789.7+/-0.4, nu6 = 617+/-1; and (a" mode) nu8 = 462+/-1. The fundamentals for the deuterated isotopomer, cis, cis-DOONO, are (a' modes) nu1 = 2447.2+/-0.6, nu2 = 1595.7+/-0.7, nu3 = 1089.1+/-0.4, nu4 = 888.1+/-0.4, nu5 = 786.6+/-0.5, nu6 = 613.9+/-0.9; and (a" mode) nu8 = 456.5+/-0.5.