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Electronic structure and photoelectron spectrum assignment of allene
Author(s) -
Wang ZhiZhong,
Yang Ming,
Yang ZhongZhi
Publication year - 1993
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.19930110504
Subject(s) - allene , chemistry , excited state , ab initio , ground state , spectrum (functional analysis) , atomic physics , configuration interaction , ab initio quantum chemistry methods , electronic structure , computational chemistry , molecule , quantum mechanics , physics , catalysis , biochemistry , organic chemistry
In this paper a series of ab initio SCF and configuration calculations were reported for the ground state and excited states X 2 E, A 2 E, 2 B 2 and 2 A 1 of allene. For ground state X 2 E 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.