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- W2029350899 abstract "Thirteen of the 52 independent third-order anharmonic potential constants have been determined from the vibration-rotation constants, 21 each obtained for 12CH2F2 and 12CD2F2. Precision of the derived third-order constants is not high except for f333, where three means one of the CF stretching coordinates. However, the observed vibration-rotation constants were reproduced by these constants, with average deviations of 20.51, 11.25, and 13.83 MHz for αA, αB, and αC. Anharmonic potential constants thus derived were used to calculate the vibration-rotation constants of 13CH2F2, 13CD2F2, and 12CDHF2, except the terms containing the f111 constant (superscript 1 means one of the CH stretching coordinates). The ground-state rotational constants of five isotopic species, which were corrected for the vibration-rotation constants thus calculated, were subjected to a least-squares analysis and led to the equilibrium structure, CH = 1.084 ± 0.003 Å, CF = 1.3508 ± 0.0005 Å, HCH = 112.8 ± 0.3°, and FCF = 108.49° ± 0.06°, and to f111 = −37 ± 7 md/Å2. The rz structure was also calculated for 12CH2F2 and 12CD2F2, and was compared with the re structure. The isotope effect, rz(CH)-rz(CD), was found to be 0.0025 Å." @default.
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- W2029350899 date "1978-06-01" @default.
- W2029350899 modified "2023-09-28" @default.
- W2029350899 title "Anharmonic potential function and equilibrium structure of methylene fluoride" @default.
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- W2029350899 doi "https://doi.org/10.1016/0022-2852(78)90079-6" @default.
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