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dc.contributor.authorChung, Chao-Yuen_US
dc.contributor.authorCheng, Chi-Wenen_US
dc.contributor.authorLee, Yuan-Pernen_US
dc.contributor.authorLiao, Hsin-Yien_US
dc.contributor.authorSharp, Erin N.en_US
dc.contributor.authorRupper, Patricken_US
dc.contributor.authorMiller, Terry A.en_US
dc.date.accessioned2014-12-08T15:13:38Z-
dc.date.available2014-12-08T15:13:38Z-
dc.date.issued2007-07-28en_US
dc.identifier.issn0021-9606en_US
dc.identifier.urihttp://dx.doi.org/10.1063/1.2747616en_US
dc.identifier.urihttp://hdl.handle.net/11536/10537-
dc.description.abstractWe have recorded several rovibronic bands of CH3OO and CD3OO in their (A) over tilde <-(K) over tilde transitions in the range of 1.18-1.40 mu m with the cavity ringdown technique. While the electronic origins for these species have been reported previously, many newly observed rovibronic bands are described here. The experimental vibrational frequencies (given as nu in the unit cm(-1) in this paper) for the COO bending (nu(8)) and COO symmetric stretching (nu(7)) modes in the (A) over tilde state are 378 and 887 cm(-1) for CH3OO, and 348 and 824 cm(-1) for CD3OO, respectively. In addition, two other vibrational frequencies were observed for the (A) over tilde state of CD3OO, namely, nu(5) (954 cm(-1)) and nu(6) (971 cm(-1)). These experimental vibrational frequencies for the A state of both CH3OO and CD3OO are in good agreement with predictions from quantum-chemical calculations at the UB3LYP/aug-cc-pVTZ level. The enhanced activity of the nu(5) vibrational mode in CD3OO is rationalized by mode mixing with the nu(7) mode, as supported by calculations of multidimensional Franck-Condon factors. In addition, many hot bands involving the methyl torsional mode (nu(12)) are observed for both normal and deuterated methyl peroxy. These bands include the "typical" sequence transitions and some "atypical" ones due to the nature of the eigenvalues and eigenfunctions which are a consequence of the low, but very different, torsional barriers in the (X) over tilde and (A) over tilde states. In addition, the 12(2)(2) band in CH3OO and the 12(3)(3) band in CD3OO show quite different structures than the origin bands, an effect which results from tunneling splittings comparable to the rotational contour. (C) 2007 American Institute of Physics.en_US
dc.language.isoen_USen_US
dc.titleRovibronic bands of the (A)over-tilde <-(X)over-tilde transition of CH3OO and CD3OO detected with cavity ringdown absorption near 1.2-1.4 mu men_US
dc.typeArticleen_US
dc.identifier.doi10.1063/1.2747616en_US
dc.identifier.journalJOURNAL OF CHEMICAL PHYSICSen_US
dc.citation.volume127en_US
dc.citation.issue4en_US
dc.citation.epageen_US
dc.contributor.department應用化學系zh_TW
dc.contributor.departmentDepartment of Applied Chemistryen_US
dc.identifier.wosnumberWOS:000248485900022-
dc.citation.woscount24-
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