Electronic structure and photoelectron spectrum Assignment of allene

In this paper a series of ab initio SCF and configuration calculations were reported forthe ground state and excited states X~2E, A~2E,~2B_2 and ~2A_1 of allene.For ground state X~2E Jahn-Teller distorsion was discussed and a twisted angle of 50° and a torsional barriers of 0.21—0.51 eVwere derived.Based on calculated results,the experimental photoelectron spectrum of allene has beenassigned.

Electronic structure and photoelectron spectrum assignment of allene

In this paper a series of ab initio SCF and configuration calculations were reported for the ground state and excited states X²E, A²E, ²B₂ and ²A₁ of allene. For ground state X²E Jahn-Teller distorsion was discussed and a twisted angle of 50° and a torsional barriers of 0.21–0.51 eV were derived. Based on calculated results, the experimental photoelectron spectrum of allene has been assigned.