Theoretical study on potential energy curves and spectroscopy properties of ground and low-lying excited electronic states of BrCl
Theoretical study on potential energy curves and spectroscopy properties of ground and low-lying excited electronic states of BrCl
复制标题
BrCl基态和低激发态电子势能曲线及光谱特性的理论研究
DOI：
10.1007/s11426-007-0135-4
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发表时间：
2008
影响因子：
9.6
通讯作者：
Zhi
中科院分区：
文献类型：
--
作者：
Mingwei Wang;Bingwu Wang;Zhi
采用多参考组态相互作用方法，在量子化学的高理论水平上，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和光谱常数。通过分析自旋-轨道耦合作用对电子结构和光谱性质的影响，建立了X2Π基态和低激发态的多组态特征。计算了X2Π基态的自旋-轨道耦合分裂能为1 814 cm−1，接近实验值2 0 70 cm−1。预测了2Π(II)出射态的自旋-轨道耦合分裂能为76 6 cm−1。计算了3/2(III)-X3/2和1/2(III)-1/2(I)跃迁的跃迁偶极矩和弗兰克-康登因子，并简要讨论了这两个跃迁的辐射寿命.
The calculations on the potential energy curves and spectroscopic constants of the ground and low-lying excited states of BrCl+, one of the important molecular ions in environment science, have been performed by using the multireference configuration interaction method at high level of theory in quantum chemistry. Through analyses of the effects of the spin-orbit coupling interaction on the electronic structures and spectroscopic properties, the multiconfiguration characteristic of the X2Π ground state and low-lying excited states was established. The spin-orbit coupling splitting energy of the X2Π ground state was calculated to be 1814 cm−1, close to the experimental value 2070 cm−1. The spin-orbit coupling splitting energy of the2Π(II) exited state was predicted to be 766 cm−1. The transition dipole moments and Frank-Condon factors of the 3/2(III)-X3/2 and 1/2(III)-1/2(I) transitions were estimated, and the radiative lifetimes of the two transitions were briefly discussed.