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Single and double excitation coupled cluster theory was applied in conjunction with a double zeta plus polarization basis set to the prediction of the infrared spectrum of difluorovinylidene, a target molecule of considerable current experimental interest. The C–F asymmetric stretch estimated at 1260 cm−1 has a very strong IR intensity, about 300 km/mole. Parallel studies of difluoroacetylene are reported.
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Gallo et al. (1990) studied this question.
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