On the numerical determination of Dunham's coefficients: An application to X1Σ+HCl isotopomers

摘要: Rovibrational transition energies of the centrifugally distorted oscillator for manifold HCl isotopomers are computed by means an efficient variational–numerical method. The starting points potential energy surface determined using highly correlated ab initio calculations (RCCSD(T), MRCI+Q) and aug-cc-pV6Z aug-cc-pCV5Z basis sets. From these data, it is shown how to calculate mechanical spectroscopic parameters corresponding ground electronic state diatomic molecule as well coefficients Dunham expansion. relevance correlation accurate description system effect core also discussed.