He Yonggang, Kong Wei
Department of Chemistry, Oregon State University, Corvallis, 97331-4003, USA.
J Chem Phys. 2005 Jun 22;122(24):244302. doi: 10.1063/1.1938927.
We report studies of supersonically cooled indan using two-color resonantly enhanced multiphoton ionization and two-color zero-kinetic-energy photoelectron spectroscopy. With the aid of ab initio and density-functional calculations, vibrational modes of the first electronically excited state of the neutral species and those of the cation have been assigned, and the adiabatic ionization energy has been determined to be 68458 +/- 5 cm(-1). Similar to the ground state and the first electronically excited state of the neutral molecule, the ground state of the cation is also proven to be nonplanar, with an estimated barrier of 213 cm(-1) and a puckering angle of 15.0 degrees. These conclusions will be discussed in comparison with a previous study of an indan derivative 1,3-benzodioxole.
我们报道了使用双色共振增强多光子电离和双色零动能光电子能谱对超声冷却茚满的研究。借助从头算和密度泛函计算，已对中性物种的第一电子激发态和阳离子的振动模式进行了归属，并确定绝热电离能为68458±5 cm⁻¹。与中性分子的基态和第一电子激发态类似，阳离子的基态也被证明是非平面的，估计势垒为213 cm⁻¹，褶皱角为15.0度。将与之前对茚满衍生物1,3 - 苯并二恶唑的研究进行比较来讨论这些结论。
