Study on the analytical potential energy function,spectroscopic parameters and vibrational energy levels for C2+(X4Σg-,14Σu+)
The potential energy curves of C2+(X4Σg-,14Σu+)are combined with aug-cc-pV6Z(AV6Z)base group calculated using the Davidson correction and relativistic effect are considered in the calculation process.The results are extrapolated to the limit of complete basis set(CBS).The fitting potential energy curves by the Murrell-Sorbie function and least square method are in good agreement with the ab initio results,and the ana-lytical potential energy function(APEF)is obtained.Based on APEF,the dissociation energy De,equilibrium distance Re and spectroscopic parameters ωe,ωexe,Be,αe of C2+(X4Σg-,14Σu+)are calculated.The results are in good agreement with the experimental and other theoretical calculated values.By solving the Schrödinger equation of diatomic molecular nucleus motion,vibrational energy levels of C2+(X4Σg-,14Σu+)at j=0 are ob-tained.The inertial rotation constant Bv and 6 centrifugal distortion constants Dv,Hv,Lv,Mv,Nv,Ov corre-sponding to each vibration state are calculated.The vibration energy levels are plotted.It can provide data refer-ence for further research work.
Analytical potential energy functionSpectroscopic parameterVibration energy levels
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