The structure and the potential energy function of AlSO(CS,X2A″)

Abstract

By using the B3P86/aug-cc-pvtz method, the accurate equilibrium geometry of the AlSO (CS,X2A″) molecule has been calculated and compared with available theoretical values. The obtained results show that the AlSO molecule has a most stable structure with bond lengths of ROAl = 0.1864 nm, ROS = 0.1623 nm, RAlS = 0.2450 nm, together with a dissociation energy of 13.88 eV. The possible electronic states and their reasonable dissociation limits for the ground state of the AlSO molecule were determined based on the principle of atomic and molecular reaction statics. The analytic potential energy function of the AlSO molecule was derived by the many-body expansion theory and the contour lines were constructed for the first time, which show the internal information of the AlSO molecule, including the equilibrium structure and stable point. The analysis demonstrates that the obtained potential energy function of AlSO is reasonable and successful and the present investigations provide important insights for further study on molecular reaction dynamics.