Studies on rotational spectra of the ground states of ZnO, ZnS, SiSe and SiTe isotopic molecules using an isotopic error compensation approach

作者: Shilin Hou , Mei Long , Ronger Zheng , Weiguo Sun

DOI: 10.1080/00268971003742839

关键词: Rotational transitionMoleculeElectronic statesRotational spectrumIsotopologueComputational chemistryMolecular physicsChemistrySpectral lineCompensation (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.

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