Author:
Huang Duo-Hui ,Wang Fan-Hou ,
Abstract
The equilibrium structure, harmonic frequency and potential energy curves for two of the excited states a1Δg and b1Σ+g of O2 molecule were calculated by using MRCI method with aug-cc-pVQZ, cc-pV5Z, 6-311++g(d,p)and 6-311++g(3df,3pd) basis sets. The analytical potential energy functions for a1Δg and b1Σ+g of O2 was fitted by Murrell-Sorbie theory . The force constants and spectrum data were obtained according to fitted parameters. Results show that our results are good agreed with the experimental value.
Publisher
Acta Physica Sinica, Chinese Physical Society and Institute of Physics, Chinese Academy of Sciences
Subject
General Physics and Astronomy
Cited by
4 articles.
订阅此论文施引文献
订阅此论文施引文献,注册后可以免费订阅5篇论文的施引文献,订阅后可以查看论文全部施引文献