The vinylidene-acetylene isomerization barrier
作者： Raghavachari Krishnan , Michael J. Frisch , John A. Pople , Paul von R. Schleyer
DOI: 10.1016/0009-2614(81)85003-8
关键词: Isomerization 、 Basis set 、 Photochemistry 、 Perturbation theory 、 Short lifetime 、 Acetylene 、 Chemistry
摘要: Abstract The barrier to rearrangement of vinylidene acetylene has been determined using Moller-Plesset perturbation theory and an extended polarized basis set. With the inclusion zero-point vibrational corrections, is found be only 0.9 kcal mole , suggesting that will have extremely short lifetime.
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