120th General Meeting of the KCS

Type Poster Presentation
Area Physical Chemistry
Room No. Exhibition Hall 2+3
Time 10월 20일 (금요일) 13:00~14:30
Code PHYS.P-93
Subject One-photon mass-analyzed threshold ionization spectroscopy of hydrazoic acid
Authors Do Won Kang, Hong Lae Kim*, Chan Ho Kwon*
Department of Chemistry, Kangwon National University, Korea
Abstract We recorded for the first time the high- and low-resolution vibrational spectra of the cationic hydrazoic acid (HN3+) in the internal energy range of 0-1500 cm-1 by one-photon vacuum ultraviolet-mass analyzed threshold ionization (VUV-MATI) spectroscopy. The coherent VUV light was generated by non-resonant four-wave sum frequency mixing (FWSM) in a Xe and Ar mixture. The first ionization energy of HN3 was determined to be 86591 ± 5 cm-1 (10.7359 ± 0.0005 eV) from the 0-0 band position in the MATI spectra, which is in good agreement with the literature values. We performed quantum chemical calculations to obtain vibrational frequencies and Franck-Condon factors at various levels and methods. In addition, we carried out the Franck-Condon fitting which utilized the cationic molecular geometry as fitting parameters for the simulated spectra to fit best to the experimental spectra. Almost all the peaks observed in the MATI spectra of HN3 could properly be assigned based upon the calculated results. However, the observed split bands for each of the vibrational peaks in the high-resolution spectra seem to show rotational contours.
E-mail dowon5961@nate.com