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

The Journal of Chemical Physics
Xu ZhangJohn F Stanton

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.

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Citations

Oct 30, 2010·Science·Andrew K MollnerWilliam P L Carter
May 12, 2007·The Journal of Chemical Physics·Xu ZhangJohn F Stanton
Feb 2, 2011·The Journal of Chemical Physics·Joseph M BeamesJohn F Stanton
Dec 24, 2015·The Journal of Physical Chemistry. a·Xu ZhangJohn F Stanton
Mar 4, 2006·The Journal of Chemical Physics·Juliane L FryCharles E Miller
Sep 26, 2012·Dalton Transactions : an International Journal of Inorganic Chemistry·Willem H KoppenolHeinz Rüegger
Sep 8, 2019·The Journal of Chemical Physics·Marcus A BartlettWesley D Allen
Apr 3, 2020·Physical Chemistry Chemical Physics : PCCP·Changyun ChenXiaoqing Zeng
Oct 29, 2009·The Journal of Physical Chemistry. a·Anne B McCoyMitchio Okumura
Feb 16, 2010·The Journal of Organic Chemistry·Christopher J ShafferR Claude Woods
Apr 26, 2012·The Journal of Physical Chemistry. a·Matthew K SpragueStanley P Sander
Apr 28, 2006·The Journal of Physical Chemistry. a·Eunice X J LiAnne B McCoy

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