DETERMINATION AND ANALYSIS OF THE FORMIC-ACID CONFORMATIONAL HYPERSURFACE

An analytical conformational hypersurface was fitted to a total of 64 ab initio SCF energy points for formic acid. The geometries of the syn and anti minima, and the OH rotation and C-O-H in-plane inversion saddle points, were determined from the hypersurface. The syn and anti structures, as well as the saddle point for tautomerization (H transfer), were also found directly by complete geometry optimization. © 1979, American Chemical Society. All rights reserved.