Ab initio studies of structural features not easily amenable to experiment. 28. Comparison of the observed ground state rotational constants of the methyl ester of glycine with the rotational constants calculated for some planar and non-planar gradient ge
by Klimkowski, Valentine Joseph; Schäfer, Lothar; Van den Enden, L.; Van Alsenoy, Christian; Caminati, Walther
The rotational constants calculated for the ab initio gradient optimized geometries (4-21 G) of several conformations of the methyl ester of glycine are compared with the observed ground state rotational constants of the system. Conformations with a symmetry plane containing all the heavy atoms and non-planar conformations (0deg