理论研究OH+离子电子态光谱及跃迁性质

采用高精度的内收缩多参考组态相互作用方法（icMRCI）计算OH⁺离子基态和低激发态的势能曲线和A³П-X³Σ^-跃迁体系的跃迁偶极矩。计算过程中考虑了能量的Davidson修正（+Q）效应和标量相对论修正。根据势能曲线，通过求解核的一维Schrödinger方程得到OH⁺的光谱参数。通过计算A³П-X³Σ^-体系的跃迁偶极矩研究这一跃迁体系的Einstein系数、F-C因子。研究了A³П（ν'=0~6）态的跃迁辐射寿命，结果显示其数量级为10^-6 s。

Theoretical Study of Electronic States Spectrum and Transition Property of OH+

A highly accuracy internally multi-reference configuration interaction method (icMRCI) was used to calculate potential curves of low-lying electronic states and transition dipole moment of A³П-X³Σ^- system for OH⁺ ion. Davidson correction (MRCI+Q) of energy and scalar relativistic effect were considered in the calculation. Based on potential energy curves of low-lying electronic states spectroscopic parameters were determined by solving one-dimensional radial Schr dinger equation of nuclear motion. Einstein coefficient and F-C factor of A³П-X³Σ^- transition system are calculated by using the transition dipole moment. Moreover, radiative lifetimes of A³П(ν'=0-6) vibration states were studied. It shows that the radiative lifetimes are of the order of 10^-6 s.