摘要
In this paper a series of ab initio SCF and configuration calculations were reported for the 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 eV were derived.Based on calculated results,the experimental photoelectron spectrum of allene has been assigned.
In this paper a series of ab initio SCF and configuration calculations were reported for the 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 eV were derived.Based on calculated results,the experimental photoelectron spectrum of allene has been assigned.
基金
Project supported by the National Natural Science Foundation of China.
