关键词: 双原子分子/
跃迁谱线/
差分法/
误差分析
English Abstract
R-branch and Q-branch high rotational spectral lines of diatomic molecules using improved difference converging method
Jiang Yong-Hong1,2,Sun Wei-Guo2,3,
Zhang Yi4,
Fu Jia3,
Fan Qun-Chao3
1.College of Science, National University of Defense Technology, Changsha 410073, China;
2.Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;
3.Research Center for Advanced Computation, School of Physics and Chemistry, Xihua University, Chengdu 610039, China;
4.College of OptoElectronic Science and Engineering, National University of Defense Technology, Changsha 410073, China
Fund Project:Project supported by the National Natural Science Foundation of China (Grant Nos. 11074204, 11174236, 11204244) and the Foundation of Ministry of Education of China (Grant No. 20100181110085).Received Date:19 October 2015
Accepted Date:17 January 2016
Published Online:05 April 2016
Abstract:The accuracies of the predicted R-branch and Q-branch transitional lines of rovibrational diatomic systems for rotational states of J 100 are improved by using new analytical formulae and an improved difference converging method (DCM) in this study. The new formulae include the contributions from a higher-order energy term Hv. The improved DCM method includes a new physical converging criterion that is particularly useful in predicting unknown transitional lines. These improvements are used to study the transitional lines of the R-branch of the TiF and CO molecules and the Q-branch of the TiF molecule. The results show that the accuracies of the R-branch and Q-branch rotational lines are about one order of magnitude better than the results obtained using previous formulae; the new physical converging criterion can efficiently reduce the possible errors in the spectrum computations; the theoretical rotational lines obtained using the improved DCM method are much better than those obtained using the least-squares method.
Keywords: diatomic molecule/
transitional lines/
difference method/
error analysis
