Potential energy surface for the interaction of helium with the chiral molecule propylene oxide

3Citations
Citations of this article
5Readers
Mendeley users who have this article in their library.
Get full text

Abstract

The discovery of propylene oxide in the interstellar medium has raised considerable interest about this molecule, which represents one of the simplest cases of chiral systems. In this paper, we present a quantum chemical study and a phenomenological approach, through the Pirani potential function, of the system He – propylene oxide in fourteen different configurations. Comparison of the optimized molecular structure at various level of theory, as well as a discussion on the two approaches is reported. The analytical form of the Pirani potential function permits future applications of classical simulations of molecular-beam collision experiments, especially to those related to chirality discrimination phenomena, in progress in our laboratory.

Cite

CITATION STYLE

APA

Barreto, P. R. P., Albernaz, A. F., Aquilanti, V., Faginas-Lago, N., Grossi, G., Lombardi, A., … Pirani, F. (2018). Potential energy surface for the interaction of helium with the chiral molecule propylene oxide. In Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics) (Vol. 10964 LNCS, pp. 593–604). Springer Verlag. https://doi.org/10.1007/978-3-319-95174-4_46

Register to see more suggestions

Mendeley helps you to discover research relevant for your work.

Already have an account?

Save time finding and organizing research with Mendeley

Sign up for free