S2O激发态(C1A')振动光谱及势能面的一种代数研究

利用代数方法研究了非对称弯曲三原子分子S2O分子处于C1A'电子态的能谱及其稳定构型下的势能面,通过对30条光谱数据的拟和得到的rms误差为2.40 cm-1.结果表明,利用此代数Hamiltonian很好的实现了能级再现,它预测了振动总量子数达到20的全部振动能级,同时我们计算了分子的解离能与力常数.通过与实验值比较证明了这种方法在计算这类分子的有效性.

Algebraic Study of the Vibrational Levels and Potential Energy Surface of the Excited Electronic State (C1A') for S2O

The vibrational levels and potential energy surface of a stable structure for S2O in the excited electronic states C1A' were carried out with algebraic method. The vibrational spectra were obtained (with total quantum number v=20) by fitting 30 spectra data. The fitted rms(root mean square) error based on the Hamiltonian with 9 parameters was 2.40 cm-1. The dissociation energy and force constant were also determined by the analytical potential energy surface. The method is proved to be effective by comparing these results with the experimental data.