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Electronic structure and photoelectron spectrum assignment of allene

Corresponding Author

Zhi-Zhong Wang

Institute of Theoretical Chemistry and State Key Laboratory of Computational Theoretical Chemistry, Jilin University, Changchun, Jilin 130023

Institute of Theoretical Chemistry and State Key Laboratory of Computational Theoretical Chemistry, Jilin University, Changchun, Jilin 130023Search for more papers by this author

Ming Yang,

Ming Yang

Institute of Theoretical Chemistry and State Key Laboratory of Computational Theoretical Chemistry, Jilin University, Changchun, Jilin 130023

Search for more papers by this author

Zhong-Zhi Yang,

Zhong-Zhi Yang

Institute of Theoretical Chemistry and State Key Laboratory of Computational Theoretical Chemistry, Jilin University, Changchun, Jilin 130023

Search for more papers by this author

Zhi-Zhong Wang,

Corresponding Author

Zhi-Zhong Wang

Institute of Theoretical Chemistry and State Key Laboratory of Computational Theoretical Chemistry, Jilin University, Changchun, Jilin 130023

Institute of Theoretical Chemistry and State Key Laboratory of Computational Theoretical Chemistry, Jilin University, Changchun, Jilin 130023Search for more papers by this author

Ming Yang,

Ming Yang

Institute of Theoretical Chemistry and State Key Laboratory of Computational Theoretical Chemistry, Jilin University, Changchun, Jilin 130023

Search for more papers by this author

Zhong-Zhi Yang,

Zhong-Zhi Yang

Institute of Theoretical Chemistry and State Key Laboratory of Computational Theoretical Chemistry, Jilin University, Changchun, Jilin 130023

Search for more papers by this author

First published: September 1993

https://doi.org/10.1002/cjoc.19930110504

Citations: 1

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Abstract

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.

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Volume11, Issue5

September 1993

Pages 406-411

Electronic structure and photoelectron spectrum assignment of allene

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Electronic structure and photoelectron spectrum assignment of allene

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