【摘要】 利用脉冲激光溅射-超声分子束载带离子源在气相中产生了[H₃C₃O]⁺和[D₃C₃O]⁺离子及贴附CO的[H₃C₃O?CO]⁺和[D₃C₃O?CO]⁺络合物离子.通过贴附CO的络合物离子的红外光解离光谱实验获得了[H₃C₃O]⁺和[D₃C₃O]⁺离子的红外光谱.通过比较实验光谱和理论模拟光谱,确定了[H₃C₃O]⁺离子为丙烯酰基正离子,其电子基态为¹A′,具有C_s对称性.适应性自然密度划分分析方法（Ad NDP）成键分析表明,丙烯酰基正离子除了定域的CH,CC,COσ键和两个简并COπ键以外,还存在一个离域的三中心两电子CCCπ键.更多还原

【Abstract】 The carbocations,H₃C₃O⁺and D₃C₃O⁺are produced via pulsed laser vaporization of a graphite target in supersonic expansions of helium seeded with carbon monoxide and acetylene or methane.The infrared spectra are measured via mass-selected infrared photodissociation spectroscopy of their CO-tagged[H₃C₃O?CO]⁺and[D₃C₃O?CO]⁺cation complexes.The geometry of the cation complex is determined by the infrared spectra in conjunction with theoretical calculations.The H₃C₃O⁺and D₃C₃O⁺core cations are determined to be acryloyl cations with¹A′electronic ground state and C_ssymmetry.The Ad NDP bonding analysis indicates that besides the localized two-center-twoelectron（2c-2e）C–O,C–C,and C–Hσbonds as well as 2c-2e COπbonds,there is a delocalized three-center-twoelectron（3c-2e）CCCπbond.更多还原