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

摘要

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) v_1=3303+-1,v_2=1600.6+-0.6,v_3=1392+-1,v_4=922.8+-0.5,v_5=789.7+-0.4,v_6=617+-1;and (a" mode) v_8 =462+-1.The fundamentals for the deuterated isotopomer,cis,cis-DOONO,are (a' modes) v_1=2447.2+-0.6,v_2= 1595.7+-0.7,v_3= 1089.1+-0.4,v_4=888.1+-0.4,v_5=786.6+-0.5,v_6=613.9+-0.9;and (a" mode) v_8=456.5+-0.5.