作者: Shilin Hou , Mei Long , Ronger Zheng , Weiguo Sun
DOI: 10.1080/00268971003742839
关键词: Rotational transition 、 Molecule 、 Electronic states 、 Rotational spectrum 、 Isotopologue 、 Computational chemistry 、 Molecular physics 、 Chemistry 、 Spectral line 、 Compensation (engineering) 、 Isotope
摘要: Accurate rotational spectra of 28 isotopologues the ground electronic states ZnO, ZnS, SiSe and SiTe are studied using an effective isotopic error compensation (IEC) approach. More than 200 new transition frequencies predicted for 20 above high-precision experimental data relevant isotopologues. The results show that IEC approach can produce far more accurate semi-classical isotope relation if Born–Oppenheimer breakdown correction coefficients ignored.