Ab initio Gaussian calculations on the CH3 and CH2F anions

Abstract

Ab initio calculations with minimal basis sets of uncontracted Gaussian functions have been made on planar and pyramidal CH₃^– and CH₂F^–. As expected, both anions are more stable in the pyramidal than in the planar form; the difference in energy between the forms is greater for CH₂F^–(13.2 kcal mol^–1)(1 cal = 4.184 J) than for CH₃^–(1.1 kcal mol^–1), which is in agreement with experimental data and simple qualitative arguments. Calculations with an extended basis support the results for CFH₂^–.