icMRCI方法研究NS~±离子体系基态光谱

本文采用高精度的内收缩多参考组态相互作用方法(icMRCI)计算了NS~±体系基态的势能曲线,为了能够获得精确结果在计算过程中考虑了能量的Davidson修正.之后基于获得的势能曲线求解核的一维Schr?dinger方程,得到了NS~±离子体系基态的光谱数据R_e、ω_e、ω_eχ_e、B_e、α_e.发现本文理论计算结果与已有的实验数据和现有理论值吻合得很好.并进一步计算了NS~+(X~1Σ~+)基态和NS~-(X~3Σ~-)基态的振动能级G(ν)和体系转动量子数J=0时的分子离心畸变常数B_ν、D_ν.与实验数据和其他理论结果的比较表明本文计算结果达到了较高精度能够为这一离子体系的进一步研究提供参考依据.

icMRCI method studies on spectral parameters of ground states for NS+- ions

The highly accuracy internally contracted multi-reference configuration interaction method (icMRCI) is used to compute the potential curves of ground electronic states for NS+- ions .In order to obtain more accurate results ,the Davidson correction of energy is considered. Based on the obtained potential energy curves of NS+- ions, spectroscopic parametersRe,we,wexe,Be andae are determined by solving the one-dimensional radial Schrödinger equation, which are in good agreement with experiment and theoretical values, We also calculated the vibrations levels G(v) and rotational constants Bv,Dv of ground states for NS+- ions. Comparison with the experimental dates shows this calculation results is preciser, It can provide reference for the future research of this system .