Structure and potential energy function of the ground state of BeO molecule

In this paper,the structure and potential energy function of the ground state of BeO molecule is investigated by quantum mechanical ab initio method using three methods and different sets in Gaussian 03.The single point energies are scanned by QCISD(T)/6-311++G**(3df,3pd) method.The deduced data of spectrum are in good agreement with the experimental data ωe,ωeχe,Be,αe and De.The potential energy function of BeO is expressed by the Murrell-Sorbie function and the coefficients have been given.