Ab initio molecular orbital calculations on thirene: The thermodynamic stability of five C2H2S isomers
作者： O.P. Strausz , R.K. Gosavi , F. Bernardi , P.G. Mezey , J.D. Goddard
DOI: 10.1016/0009-2614(78)85381-0
关键词: Molecular orbital 、 Computational chemistry 、 Singlet state 、 Chemical stability 、 Thiirene 、 Ab initio 、 Molecule 、 Basis set 、 Chemistry
摘要: Abstract A non-empirical SCF molecular orbital study using an STO-4G minimal basis set has been carried out on the thiirene molecule and four of its C2H2S isomeric structures. The geometries all five structures have optimized in both their lowest singlet triplet states. computed thermodynamic stabilities various agree with experimental observations and, general, predicted trends C2H2O analogs.
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