Giri Dipankar, Das Kalyan Kumar
Physical Chemistry Section, Department of Chemistry, Jadavpur University, Kolkata 700032, India.
J Phys Chem A. 2005 Aug 18;109(32):7207-15. doi: 10.1021/jp051290e.
Ab initio based multireference configuration interaction calculations are carried out for SnS and its monopositive ion using effective core potentials. Potential energy curves and spectroscopic constants of the low-lying states of SnS and SnS+ are computed. The ground-state dissociation energies of the neutral and ionic species are about 4.71 and 2.86 eV, respectively which compare well with the available thermochemical data. The effect of d-electron correlation on the spectroscopic constants of a few low-lying states has been studied. The spin-orbit interaction has also been included to investigate its effect on the spectroscopic properties of both SnS and SnS+. Dipole moment and transition moment curves are also constructed as a function of the bond length. Transition probabilities of some dipole-allowed and spin-forbidden transitions are studied. Radiative lifetimes of a few low-lying states are estimated. The E1sigma+-X1sigma+ transition of SnS is predicted to be the strongest one. The components of the A2sigma(+)(1/2)-X2(2)pi(1/2) transition with parallel and perpendicular polarization are separately analyzed. The vertical ionization energies of the ground-state SnS to the ground and low-lying excited states of the monopositive ion are calculated.
使用有效核势对SnS及其单正离子进行基于从头算的多参考组态相互作用计算。计算了SnS和SnS⁺低能态的势能曲线和光谱常数。中性和离子物种的基态解离能分别约为4.71和2.86 eV，与现有的热化学数据比较吻合。研究了d电子相关对一些低能态光谱常数的影响。还包括自旋轨道相互作用以研究其对SnS和SnS⁺光谱性质的影响。偶极矩和跃迁矩曲线也作为键长的函数构建。研究了一些偶极允许和自旋禁戒跃迁的跃迁概率。估计了一些低能态的辐射寿命。预测SnS的E1σ⁺-X1σ⁺跃迁是最强的跃迁。分别分析了具有平行和垂直极化的A2σ⁺(1/2)-X2²π(1/2)跃迁的分量。计算了基态SnS到单正离子基态和低能激发态的垂直电离能。
