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A study of some potential energy functions for diatomic molecules
Author(s) -
Jain D. C.
Publication year - 1970
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560040605
Subject(s) - diatomic molecule , potential energy , morse potential , atomic physics , wave function , chemistry , rydberg formula , energy (signal processing) , molecule , vibrational energy , physics , quantum mechanics , excited state , ion , ionization
A detailed study of the performance of the Morse, the Hulburt‐‐Hirschfelder and the Lippincott potential energy functions has been carried out by comparing them with the Rydberg–Klein–Rees potential energy curves for a number of electronic states of various diatomic molecules. Further, by employing the above potential energy functions, the radial Schrödinger equation has been solved for the vibrational energy levels, G ( v ), and the vibrational wave functions, ψ v . The latter have been employed to determine the rotational constants, B v , for the individual vibrational energy levels. Then the molecular constants, w e , w e x e , w e y e , B e , α e and γ e for the various electronic states, have been computed by using the values of G ( v ) and B v . A comparison of the molecular constants derived in this manner with the experimental ones reveals better agreement, in most cases, than that reported by previous workers.