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• W2121869001 abstract "Abstract The high-resolution infrared spectra of DCF 3 were reinvestigated in the ν 6 fundamental band region near 500 cm −1 and around 1000 cm −1 with the aim to assign and analyze the overtone level of the asymmetric CF 3 bending vibration v 6  = 2.The present paper reports on the first study of both its sublevels (A 1 and E corresponding to l  = 0 and ±2, respectively) through the high-resolution analysis of the overtone 2 ν 6 ∓ 2 band and the hot 2 ν 6 ± 2 - ν 6 ± 1 and 2 ν 6 0 - ν 6 ± 1 bands.The well-known “loop method”, applied to ν 6 , 2 ν 6 ± 2 - ν 6 ± 1 and 2 ν 6 ∓ 2 , yielded ground state energy differences Δ( K ,  J ) =  E 0 ( K ,  J ) −  E 0 ( K  − 3, J ) for the range of K  = 6 to 30.In the final fitting of molecular parameters, we used the strategy of fitting all upper state data together with the ground state rotational transitions.This is equivalent to that calculating separately the C 0 , D K 0 and H K 0 coefficients of the K -dependent part of the ground state energy terms from the combination loops.All rotational constants of the ground state up to sextic order could be refined in the calculation.This led to a very accurate determination of C 0  = 0.18924413(25) cm −1 , D K 0 = 2.1789 ( 26 ) × 10 - 7 cm - 1 , and also H K 0 = - 1.0496 ( 75 ) × 10 - 12 cm - 1 . In the course of analyzing simultaneously the overtone 2 ν 6 ∓ 2 band together with the 2 ν 6 ± 2 - ν 6 ± 1 and ν 6 bands, the original assignment of the fundamental ν 6 band [Burger et al., J. Mol. Spectrosc. 182 (1997) 34-49] was found to be incompatible with the present one. Assignments of the ( k  + 1, l 6  = +1)/( k  − 1, l 6  = −1) levels had to be interchanged, which changed the value of Cζ 6  = −0.14198768(26) cm −1 and the sign of the combination of constants C  −  B  −  Cζ in the v 6  = 1 level to a negative value." @default.
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• W2121869001 date "2008-08-01" @default.
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• W2121869001 title "The v6=1 and v6=2 vibrational states of DCF3" @default.
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• W2121869001 doi "https://doi.org/10.1016/j.jms.2008.04.011" @default.
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