High-lying vibrational energies and analytical potential energy functions for some electronic states of diatomic ions

作者：Zhang, Chun Guo; Fan, Qun Chao^*; Fan, Zhi Xiang; Li, Hui Dong; Fu, Jia

来源：Journal of Theoretical and Computational Chemistry, 2016, 15(2): 1650014.

DOI：10.1142/S0219633616500140

• Variational algebraic method
• energy-consistent method
• diatomic ion
• vibrational energy
• analytical potential energy function

The full vibrational spectra especially those high-lying vibrational energies in the dissociation region of the electronic state A(2)Pi(u) of N-2(+),the X-2 Pi(g) state of F-2(+), the A(2)Pi(u) and X-2 Pi(g) states of O-2(+) are obtained using the variational algebraic method (VAM). Then, an analytical potential energy APEF) with adjustable parameter lambda for each electronic state is determined by the 4-terms variational algebraic energy consistent method (VAECM(4)) based on the VAM vibrational energies. The full vibrational energies, the vibrational spectroscopic constants, the force constants f(n), and the expansion coefficients an of the potential are tabulated. Compared with experimental and other calculated results, accurate APEFs, vibrational energy levels and spectroscopic parameters are obtained with the VAECM(4) for the four electronic states of diatomic ions. The results show that the VAECM(4) method also applies to diatomic ion systems.

• 出版日期2016-3
• 单位四川大学; 西华大学