摘要
New analytical expression and numerical approach are suggested to calculate dissociation energies De of diatomic molecular states using an extreme value method (EVM). Studies on some electronic states of OH, BH, N2, Br2, ClF and CO molecules show that the accuracy of the EVM dissociation energies depends on the number of correct vibrational constants used in the calculations. The convergence qualities of De are suggested to be an alternative physical criterion to measure the qualities of the various sets of vibrational constants from different literature for the same diatomic state.
New analytical expression and numerical approach are suggested to calculate dissociation energiesD e of diatomic molecular states using an extreme value method (EVM). Studies on some electronic states of OH, BH, N2, Br2, CIF and CO molecules show that the accuracy of the EVM dissociation energies depends on the number of correct vibrational constants used in the calculations. The convergence qualities ofD e are suggested to be an alternative physical criterion to measure the qualities of the various sets of vibrational constants from different literature for the same diatomic state.
基金
the Chinese National Natural Seienee Foundation of China(Grant No.10074048)
the Seience Foundation of the Chinese Ministry of Edueation
