Spectroscopic Parameters and Analytical Potential Energy Function for Ground State of BH Molecules

The possible electronic states and their reasonable dissociation limits for BH are determined based on the atomic and molecular reaction statics.The dissociation energy,equilibrium geometry and harmonic frequency of the ground state X1Σ+ are calculated.Using QCISD theory at the basis sets of 6-311G(3df,3pd),6-311G(3df,2pd),6-311++G(3df,2pd) and cc-PVQZ,the whole potential curve for the ground state are scanned using QCISD/6-311++G(3df,2pd),then have a least square fitted to Murrell-Sorbie function,and the last spectroscopy constants(βe,αe,ωe,and ωeχe) are calculated,which are in good agreement with the experimental data.