Ab initio calculation on the potential energy curves and spectroscopic properties of the low-lying excited states of BCl+

作者：Yu Kun; Zhang Xiao-Mei; Liu Yu-Fang^*

来源：Acta Physica Sinica, 2013, 62(6): 063301.

DOI：10.7498/aps.62.063301

• potential energy curve
• spectroscopic constant
• multi-reference configuration interaction method
• spinorbit coupling

The high level quantum chemistry ab initio multi-reference configuration interaction method with reasonably large aug-cc-pVQZ basis sets is used to calculate the potential energy curves of 14 Lambda-S states of BCl+ radical correlated to the dissociation limit B+(S-l(g))+Cl(P-2(u)) and B(P-2(u)) +Cl+(P-3(g)). In order to get the better potential energy curves, the Davidson correction and scalar relativistic effect are taken into consideration. The spin-orbit interaction is first considered, which makes the lowest 4 Lambda-S states split to 7 Omega states. The calculational results show that the avoided crossing rule exists between the Omega states of the same symmetry. The analyses of the electronic structures of Lambda-S states determine the electronic transition of each state and demonstrates that the Lambda-S electronic states are multi-configurational in nature. Then the spectroscopic constants of the bound Lambda-S and Omega states are obtained by solving the radial Schrodinger equation. By comparison with experimental results, the spectroscopic constants of ground states are in good agreement with the observed values. The remaining computational results are reported for the first time.

• 出版日期2013-3
• 单位兴义民族师范学院; 河南师范大学