Analytical potential energy functions of the neutral and cationic B-2

作者：Yang, CL^*; Zhu, ZH; Wang, R; Liu, XY

来源：Journal of Molecular Structure (Theochem), 2001, 548: 47-52.

DOI：10.1016/S0166-1280(01)00372-4

• ground state
• ab initio
• potential energy curves
• analytical energy function
• dissociation limits

Ab initio quadratic CI calculation (QCISD) and 6-311G** basis have been used to calculate the equilibrium geometries, potential energy curves, spectroscopic dissociation energies of the ground and low-lying electronic states of B-2 and B-2(+). The correct ground state of B-2(+) is determined by using the potential energy curves and optimization calculation at the same time. The dissociation limits of these states are induced by using the principles of resolution, direct product and reduction of group representation and reversibility for the microscopic process. The analytical potential energy functions of these states have been fitted with Murrell-Sorbie potential energy function from our ab initio calculation results. The spectroscopic data of each state are calculated through the relationship between analytical potential energy function and spectroscopic data, and compared with some other theoretical data and experimental data available from the experiment at present.

• 出版日期2001-7-30
• 单位四川大学