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The geometrical configurations of the products in reaction of sulfur and ethylene are optimized by use of UHF method and 3-21G basis sets and the potential energy surfaces for resulting thiirane are calculated using STO-3G + CI(100×100) . The possibilities of obtaining the thiirane on the surfaces of low-lying excited states are discussed. The energies of low-lying excited states of thiirane and the corresponding configurations are predicted by using 4-31G basis sets + CI(100×100) finally.
The geometrical configurations of the products in reaction of sulfur and ethylene are optimized by use of UHF method and 3-21G basis sets and the potential energy surfaces for thiirane are calculated using STO-3G + CI (100 × 100). The possibilities of obtaining the thiirane on the surfaces of low-lying excited states are discussed. The energies of low-lying excited states of thiirane and the corresponding configurations are predicted by using 4-31G basis sets + CI (100 × 100) finally.