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 discu...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.展开更多
基金Project supported by the National Natural Science Foundation of China.
文摘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.
