Pitarch-Ruiz J, de Merás A Sánchez, Sánchez-Marín J, Velasco A M, Lavín C, Martín I
Institut de Ciència Molecular, Universitat de València, Edifici d'Instituts Campus de Paterna, E-46980 Valencia, Spain.
J Phys Chem A. 2008 Apr 10;112(14):3275-80. doi: 10.1021/jp711905c. Epub 2008 Feb 29.
Vertical excitation energies belonging to some different Rydberg series of hydrogen chloride have been determined with a coupled-cluster theoretical approach. These excitation energies have allowed us to calculate electric dipole transition intensities in HCl and allow additional assessment of the calculation approach presently used to provide an adequate description of the valence and Rydberg states of HCl. The molecular quantum defect orbital has been applied to the calculation of oscillator strengths. In particular, new insight is given on the assignment of states as the R1Pi, the 1Delta(4dpi and 5ppi), the 1Sigma+(4dpi), and the nddelta(1Pi, 1Phi) and 4f states.
采用耦合簇理论方法确定了氯化氢一些不同里德堡系列的垂直激发能。这些激发能使我们能够计算HCl中的电偶极跃迁强度，并对目前用于充分描述HCl价态和里德堡态的计算方法进行额外评估。分子量子亏损轨道已应用于振子强度的计算。特别是，对于R1Pi、1Delta(4dpi和5ppi)、1Sigma+(4dpi)以及nddelta(1Pi、1Phi)和4f态等状态的归属有了新的认识。
