Wei Hua’s four-parameter potential: Comments and computation of molecular constants αe and εeXe

Abstract

The value of adjustable parameterC in the four-parameter potentialU(r) =D e [(1 - exp[-b(r -r e)])/(1 -C exp[-b(r -r e)])]2 has been expressed in terms of molecular parameters and its significance has been brought out. The potential so constructed, withC derived from the molecular parameters, has been applied to ten electronic states in addition to the states studied by Wei Hua. Average mean deviation for these 25 states has been found to be 3.47 as compared to 6.93, 6.95 and 9.72 obtained from Levine, Varshni and Morse potentials, respectively. Also Dunham’s method has been used to express rotation-vibration interaction constant (αe) and anharmonicity constant (ωexe) in terms ofC and other molecular constants. These relations have been employed to determine these quantities for 37 electronic states. For αe, the average mean deviation is 7.2% compared to 19.7% for Lippincott’s potential which is known to be the best to predict these values. Average mean deviation for (ωexe) turns out to be 17.4% which is almost the same as found from Lippincott’s potential function.