An ab initio MO study of butalene
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Katsuhisa Ohta; Toru Shima
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Article
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1994
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Elsevier Science
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English
β 266 KB
Butalene as a structural isomer of pbenxyne has been studied by using an ab initio GVB wavefunction. The geometry of butalene, which is shown to be almost rectangular, is first optimized as a local minimum on the energy surface at the ab initio level. However, the energy barrier of conversion to p-b