Spectroscopic Constants of Chiral Isomers of Acetamide.

Abstract

One of the major achievements of computational chemistry response theory is its ability to calculate atomic and molecular properties and, thus, aid experimentalists. Spectroscopists, in particular, have benefitted from theoretical modeling to help predict and interpret their spectra. In this paper, we continue previous work on providing highly accurate spectroscopic constants for interstellar molecules. We focus on the chiral isomers of acetamide, which are of particular interest for their speculated importance to the origins of life. In addition, we provide simulations of the VCD spectra of these molecules.