Institute of Chemistry, Eötvös Loránd University, Pázmány Péter Sétány 1/A, Budapest H-1117, Hungary.
J Chem Phys. 2018 Nov 21;149(19):194112. doi: 10.1063/1.5050403.
The mass-correction functions in the second-order non-adiabatic Hamiltonian are computed for the molecular ion using the variational method, floating explicitly correlated Gaussian functions, and a general coordinate-transformation formalism. When non-adiabatic rovibrational energy levels are computed using these (coordinate-dependent) mass-correction functions and a highly accurate potential energy and diagonal Born-Oppenheimer correction curve, significantly improved theoretical results are obtained for the nine rotational and two rovibrational intervals known from high-resolution spectroscopy experiments.
利用变分法、浮动完全相关高斯函数和广义坐标变换形式,计算了二阶非绝热哈密顿量中的质量修正函数。当使用这些(坐标相关的)质量修正函数和高精度势能以及对角 Born-Oppenheimer 修正曲线计算非绝热振转能级时,对于从高分辨率光谱实验中已知的九个转动和两个振转间隔,得到了显著改进的理论结果。