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

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

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 calcu...

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Veröffentlicht in:The Journal of chemical physics 2006-02, Vol.124 (8), p.084305-084305
Hauptverfasser: Zhang, Xu, Nimlos, Mark R, Ellison, G Barney, Varner, Mychel E, Stanton, John F
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container_issue 8
container_start_page 084305
container_title The Journal of chemical physics
container_volume 124
creator Zhang, Xu
Nimlos, Mark R
Ellison, G Barney
Varner, Mychel E
Stanton, John F
description 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.
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