原子与分子物理学报, 2005, 22 (2): 281, 网络出版: 2006-06-11
S2O分子高激发振动光谱及势能面的代数研究
Algebraic studies of high vibration energy spectrum and potential energy surface of S2O
摘要
本文利用代数方法研究了非对称弯曲三原子分子S2O分子处于C~1A′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(在本文中我们只列举到v=9),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.
Abstract
We got the vibration energies and the potential energy surface of S2Os AC~U5~1A′ state by fitting 30 experimental data with algebraic method. The fitting RMS is 2.40 cm~(-1). With the method we calculate all the vibration energy until v=20 (in the paper we only specialize v=9). Comparing the vibration energy with experiments, we can see the algebraic method in our paper is good. For testing the accuracy of the potential energy surface we also calculate the force constants, dissociation energy.
王晓艳, 丁世良. S2O分子高激发振动光谱及势能面的代数研究[J]. 原子与分子物理学报, 2005, 22(2): 281. 王晓艳, 丁世良. Algebraic studies of high vibration energy spectrum and potential energy surface of S2O[J]. Journal of Atomic and Molecular Physics, 2005, 22(2): 281.