The potential energy along the dissociation coordinate for CH4 → CH3 + H is calculated by the multi-reference configuration interaction method, including all single and double excitations, with a triple-split-plus-diffuse-and-extended-polarization basis set. The three-parameter Lippincott and Varshni potential curves provide better approximations to the dissociation potential than does the Morse model.
Bibliographical noteFunding Information:
T~LSw ork was supported in part by the National Science Foundation under grant No. CHE83-17944.