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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Ion-pair dissociation dynamics of H_2S in the photon energy range 15.26-15.55 eV
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Ion-pair dissociation dynamics of H_2S in the photon energy range 15.26-15.55 eV

机译：H_2S在光子能量范围15.26-15.55 eV中的离子对解离动力学

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摘要

The H~+ velocity map images from the ion-pair dissociation of H_2S + hν → SH -(X?~1Σ~+, ν = 0, 1) + H ~+ have been measured at the excitation energies 15.259, 15.395, and 15.547 eV, respectively. The experimental results show that most of the available energies are transformed into the translational energies. The angular distributions of the fragments SH -(X~?1Σ~+, ν = 0) indicate that the dissociation occurs via pure parallel transition with limiting anisotropy parameter of +2. Because the ion-pair dissociation usually occurs via the predissociation of Rydberg states, this suggests that the ion cores of the excited Rydberg states have linear geometries. The geometries and electronic structures of the linear H_2S~+ have been calculated employing the quantum chemistry calculation method at the CASPT2/avqz level. The electronic structures for the ion-pair states have been calculated at the CASSCF/avtz level, which indicates that the equilibrium geometries of the ion-pair states have bent geometries.
机译：从H_2S +hν→SH-（X？〜1Σ〜+，ν= 0，1）+ H〜+的离子对解离得到的H〜+速度图图像已在激发能15.259、15.395和分别为15.547 eV。实验结果表明，大多数可用能量都转化为平移能量。碎片SH-（X〜？1Σ〜+，ν= 0）的角度分布表明，解离是通过纯平行跃迁发生的，极限各向异性参数为+2。因为离子对解离通常是通过里德堡态的预离解发生的，所以这表明激发的里德堡态的离子核具有线性几何形状。采用量子化学计算方法在CASPT2 / avqz能级上计算了线性H_2S〜+的几何结构和电子结构。离子对态的电子结构已在CASSCF / avtz级别进行了计算，这表明离子对态的平衡几何结构具有弯曲的几何结构。

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