Triplet electronic ground state of trimethylenemethane
作者： David R. Yarkony , Henry F. Schaefer
DOI: 10.1021/JA00819A007
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摘要: A nonempirical quantum mechanical study of the electronic structure C(CH/sub 2/)/sub 3/ has been carried out. double zeta basis set contracted Gaussian functions was employed, and self-consistent-field wave were obtained for triplet ground state. The planar (D/sub 3h/) configuration is predicted to lie 17 kcal/mol below orthogonal (C/sub 2v/) form. discussed in terms Mulliken populations orbital perspective plots. Some preliminary results lowest singlet states are reported. 2 tables.
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