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- W4241406599 abstract "The mechanism of the photochemical decomposition of tetramethylene sulfide (TMS) was investigated by the semiempirical MO method SINDO1. The relevant singlet and low lying triplet potential energy hypersurfaces were studied and intermediates and transition structures were optimized with limited configuration interaction (CI). The predominant yield of ethylene cannot be explained by the decomposition via triplet intermediates which are responsible for most other products. The main ethylene production should be generated from the fragmentation of the third singlet which undergoes a topological crossing and can be identified as the first excited singlet in the product region. This pathway could be called adiabatic." @default.
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- W4241406599 date "1992-01-01" @default.
- W4241406599 modified "2023-09-23" @default.
- W4241406599 title "SINDO1 Study of the Photoreaction of Tetramethylene Sulfide" @default.
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- W4241406599 doi "https://doi.org/10.1007/978-94-011-2498-0_5" @default.
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