A high level theory investigation on the lowest-lying ionization potentials of glycine (NH2CH2COOH)

Abstract

In this work, an investigation on the ionization potentials (IPs) of the glycine molecule (NH₂CH₂COOH) is presented. IPs ranging up to ∼20 eV were probed for each of the six conformations considered, with the referred threshold being chosen based on both: (i) the observations by recent photoelectron-photoion coincidence (PEPICO) experiments and (ii) the energy range of relevance to the modeling of other photo-induced processes (e.g., photoionization). For computing the IPs, the equation-of-motion ionization potential coupled-cluster with single and double excitations method (EOMIP-CCSD) was employed with large correlation consistent aug-cc-pVXZ and aug-cc-pCVXZ (X = D, T, and Q) basis sets. Extrapolation to the complete basis set limit and consideration of core electron correlation effects were also taken into account. Subsequently, the Feller-Peterson-Dixon (FPD) approach was used for considering all the contributions and to obtain accurate IPs. In addition, coupled-cluster with single and double excitations as well as perturbative triples, CCSD(T), was also used with the aug-cc-pVTZ basis set. When compared to each other, results obtained through the use of these approaches yielded excellent agreement. In general, the outcomes from the present work provide additional information to the insights gathered from the recent PEPICO experiments as well as accurate IPs for all 6 conformations of glycine using an approach based on high levels of theory. Hence, it is expected that other investigations focusing on photo-induced processes originating from NH₂CH₂COOH (for instance, the computational modeling of its photoionization) will be motivated for study in the future.