Vibronic spectroscopy and lifetime of S1 acrolein

Abstract

Articles you may be interested inVibronic-structure tracking: A shortcut for vibrationally resolved UV/Vis-spectra calculations

High resolution analysis of the ν12 and ν17 fundamental bands of acrolein, CH2CHCHO, in the 600cm−1 region

“…Levels of m 17 with (J, K a ) lie above the levels of m 12 with (J, K a + 1) for K a 6 9, but below them for K a P 10. This has the effect that (12,17) 0.0454(14) 10 5 · Z 1 (12,17) À6.039(37) 10 4 · Z 3 (12,17) À4.29(68) 10 3 · G a (17, 18 4 ) 6.533(24) 10 7 · Z 5 (17, 18 4 ) À4.17 (25) a Quantities in parentheses correspond to 1r from the least-squares fit, but the real uncertainties in the parameters are almost certainly larger. Parameters without an uncertainty were fixed at the indicated values.…”

“…The largest vibrationally off-diagonal interaction considered here is the a-type Coriolis interaction between m 12 and m 17 represented by the parameter G a (12,17). Its value of 0.25 cm À1 implies a rather modest zeta parameter of f a 12;17 % 0:079.…”

“…A fairly comprehensive study of the pure rotational microwave spectrum of acrolein in its ground vibrational state was reported in 1975 by Winnewisser et al [5], building on earlier microwave results [6,7]. Vibrational analyses have been made on the basis of electronic spectra [8][9][10][11][12] and mediumresolution infrared spectra [13], and definitive results are given in a paper by Hamada et al [14] which contains references to earlier work on acrolein. An extensive lower resolution (0.3 cm À1 ) study of the far-infrared (100-400 cm À1 ) spectrum of acrolein by Cole and Green [15] is also directly relevant to the present work.…”

“…m 17 is the vinyl CH out-of-plane wagging mode, which gives rise to a strong c-type band centered at about 593 cm À1 , and m 12 is the CCO bending mode, which gives rise to a weaker a-type band at about 564 cm À1 [14]. The analysis includes almost 2000 transitions with values of (J 0 , K 0 a ) ranging up to (45,20) for m 17 and (37, 16) for m 12 . We obtain precise band origins, excited state rotational and centrifugal distortion parameters, and Coriolis interaction parameters.…”

The far-infrared spectrum of acrolein, CH2CHCHO: The ν18 fundamental and (ν17+ν18)−ν18 hot bands

“…Acrolein, or propenal (CH 2 CHCHO) is of significant environmental interest [2][3][4], and may be present in interstellar molecular clouds [5]. Its lowest energy trans rotamer has been the subject of most investigations of the rotational [6][7][8], vibration-rotation [9][10][11][12], and electronic [13][14][15][16][17] spectra. However, there have been no detailed high resolution infrared studies of acrolein prior to our recent work [1] on the m 12 and m 17 fundamental bands in the 600 cm À1 region.…”