Isomerization and dissociation processes of protonated β‐propiolactone and related C3H5O2+ isomers: A combined experimental and theoretical study

Abstract Part of the C 3 H 5 O 2 + potential energy surfae was investiated by ab initio MO calculations executed at the MP3/6–31G*//4–31G + ZPVE and MP3/6–31G*//MP2/6–31G* + ZPVE levels of theory and by mass spectrometric experiments to ascetain whether carbonyl‐protonated β‐propiolactone ions , a , can interconvert with protonated acrylic acid, CH 2 CHC(OH) 2 + , e , as claimed in a recent thermolysis study. Theory and experiment show that …