Abstract
The potential energies at different internuclear distances for the ground electronic state of SiCl + molecule are calculated using valence internally contracted multireference configuration interaction (MRCI) method and three large basis sets (aug-cc-pvtz, aug-cc-pvqz, and aug-cc-pv5z). The potential energies are extrapolated to the complete basis sets limit (CBS). It is found that the Si ++Cl is the dissociation product of the ground state. The computational energies of potential energy curve (PEC) are fitted to analytical potential energy function (APEF) using generalized function and Murrell-Sorbie potential function. Based on the APEF, 2–8 order force constants are calculated, and spectroscopic constants are determined with Dunham formula. Then, vibrational terms and line positions of four isotopomers are determined by solve ro-vibrational Schrödinger equation with the APEF. All the theoretical results are compared with experimental data available at present.
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