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The potential energy surfaces for the electronic ground state of the HXeCl and HXeF molecules areconstructed by using the internally contracted multi-reference configuration interaction with theDavidson correction(icMRCI+Q)method and large basis sets.The stabilities and dissociation barriersare identified from the potential energy surfaces.The three-body dissociation channel is found to bethe dominate dissociation channel for HXeCl,while two dissociation channels are possible and com-petitive for HXeF.Based on the obtained potentials,vibrational energy levels of HXeCl and HXeF arecalculated using the Lanczos algorithm.Our theoretical results are in good agreement with the avail-able observed values.Particularly,the calculated fundamental frequency of the H—Xe stretching vi-bration including the Xe matrix effect of HXeCl is found to be 1666.6 cm-1,which is only 17.6 cm-1higher than the recently observed value of 1649 cm-1.
The potential energy surfaces for the electronic ground state of the HXeCl and HXeF molecules areconstructed by using the internally contracted multi-reference configuration interaction with the Davidson correction (icMRCI + Q) method and large basis sets. The stabilities and dissociation barriers identified from the potential energy surfaces. The three-body dissociation channel is found to be dominate dissociation channels for HXeCl, while two dissociation channels are possible and com-petitive for HXeF. Based on the resulting potentials, the vibrational energy levels of HXeCl and HXeF arecalculated using the Lanczos algorithm. Our theoretical results are in good agreement with the avail-able observed values. Partially, the calculated fundamental frequency of the H-Xe stretching vi-bration including the Xe matrix effect of HXeCl is found to be 1666.6 cm-1, which is only 17.6 cm-1higher than the recently observed value of 1649 cm-1.