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应用量子化学中高等级的多参考组态相互作用方法计算了环境科学中重要的分子离子BrCl+的基态和低激发态的势能曲线与光谱常数,详细分析了旋轨耦合作用对电子结构和光谱性质的影响,确认了基态X2Π和低激发电子态的多组态特征,得到了基态X2Π的旋轨耦合分裂能1814cm-1,与实验值2070cm-1接近.预测了2Π(Ⅱ)态的旋轨耦合分裂能为766cm-1.估算了3/2(Ⅲ)-X3/2和1/2(Ⅲ)-1/2(Ⅰ)跃迁的偶极跃迁矩和Frank-Condon因子,讨论了它们的跃迁辐射寿命.
The high-level multi-reference configuration interaction method in quantum chemistry was used to calculate the potential and energy constants of the ground and low excited states of the important molecular ions BrCl + in environmental science. The effects of spin-orbit coupling on the electronic structure and spectral properties , The multi-configurational features of ground state X2Π and low-excited electron states are confirmed, and the spin-coupling coupling energy of ground state X2Π is 1814cm-1, which is close to the experimental value of 2070cm-1. The splitting energy was 766 cm -1. The dipole moment and Frank-Condon factor of 3/2 (Ⅲ) -X3 / 2 and 1/2 (Ⅲ) -1/2 (Ⅰ) transitions were estimated and their transitions Radiation life.