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1.
MARCEL SNELS HANS HOLLENSTEIN MARTIN QUACK ELISABETTA CANÉ ANDREA MIANI AGOSTINO TROMBETTI 《Molecular physics》2013,111(7):981-1001
We report results from measurements of the high resolution FTIR spectrum for the fully deuterated benzene molecule C6D6 in the range 450–3500 cm?1. Accurate spectroscopic constants have been obtained for the fundamental vibration ν11 at 496.208 cm?1 and improved ground state constants have been deduced from a fit of ground state combination differences. The J structure of the combination parallel bands ν2 + ν11 (at 2798.1 cm?1), ν5 + ν12 (1802.5 cm?1) and ν7, + ν16 (2619.3 cm?1) of C6D6 has been analysed as well, from which improved values of the band origin and of the B and D j constants of the excited states have been obtained. The strongest hot bands accompanying these parallel transitions have been assigned by means of the anharmonic force field calculated by Maslen et al. [1992, J. chem. Phys., 97, 4233]. In particular (ν11 + ν16) ? ν16 is assigned to the band at 492.4 cm?1 even though its shape is typical of a perpendicular transition (PAPE). New values for the ν5, ν12 and ν16 band origins are determined from the band origins of combination bands and from calculated anharmonic constants. Numerous anharmonic constants are derived from the assignment of hot band and combination transitions. 相似文献
2.
High-resolution spectra of 33S16O2 have been recorded for the first time in the 8 and 4 µm spectral regions.
The ν1, ν3 and ν1 + ν3 bands of the 33S16O2 have been analysed up to very high quantum numbers.
Accurate ro-vibrational upper states constants have been determined.
3.
The ν2 and ν3 fundamentals of FNO have been recorded with a Fourier transform spectrophotometer at an apodized resolution of approximately 0.004 cm?1. The Fourier infrared data have been analyzed together with previous microwave data to yield improved molecular parameters for the (000) and (010) vibrational states and the first set of constants for the (001) state. The main results (in cm?1) are
Ground state | ||||||
A | 3.1751882 (17) | 3.1861249 (12) | 3.1958722 (15) | |||
B | 0.39508266 (12) | 0.39407878 (14) | 0.39211484 (14) | |||
C | 0.35051504 (11) | 0.34899779 (16) | 0.34747411 (14) | |||
0 | 765.3551 (4) | 519.5980 (4) |
938.0345 (6) | 989.2519 (18) | (cm?1) | ||||
139 579 (150) | 143 323 (150) | (MHz) | ||||
31 873.6 (5) | 32 379.5 (7) | (MHz) | ||||
26 242.9 (6) | 25 994.4 (8) | (MHz) | ||||
136 178 (770) | (MHz) | |||||
μ | 2.319 (10) | 2.347 (4) | (D) | |||
μ(ground state) | 2.3464 (8) | (D) |
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