Melin Junia, Ortiz J V, Martín I, Velasco A M, Lavín C
Department of Chemistry, Kansas State University, Manhattan, Kansas 66506-3701, USA.
J Chem Phys. 2005 Jun 15;122(23):234317. doi: 10.1063/1.1926286.
Vertical excitation energies of the Rydberg radical H(3)O are inferred from ab initio electron propagator calculations on the electron affinities of H(3)O(+). The adiabatic ionization energy of H(3)O is evaluated with coupled-cluster calculations. These predictions provide optimal parameters for the molecular-adapted quantum defect orbital method, which is used to determine oscillator strengths. Given that the experimental spectrum of H(3)O does not seem to be available, comparisons with previous calculations are discussed. A simple model Hamiltonian, suitable for the study of bound states with arbitrarily high energies is generated by these means.
通过对H(3)O(+)电子亲和能的从头算电子传播子计算，推断出里德堡自由基H(3)O的垂直激发能。用耦合簇计算评估了H(3)O的绝热电离能。这些预测为用于确定振子强度的分子适配量子缺陷轨道方法提供了最佳参数。鉴于似乎没有H(3)O的实验光谱，讨论了与先前计算的比较。通过这些方法生成了一个适用于研究任意高能量束缚态的简单模型哈密顿量。
