Issue 43, 2019

Important features of the potential energy surface of the methylamine plus O(1D) reaction

Abstract

This research presents an ab initio characterization of the potential energy surface for the methylamine plus 1D oxygen atom reaction, which may be relevant to interstellar chemistry. Geometries and harmonic vibrational frequencies were determined for all stationary points at the CCSD(T)/aug-cc-pVTZ level of theory. The focal point method along with several additive corrections was used to obtain reliable CCSDT(Q)/CBS potential energy surface features. Extensive conformational analysis and intrinsic reaction coordinate computations were performed to ensure accurate chemical connectivity of the stationary points. Five minima were determined to be possible products of this reaction and three novel transition states were found that were previously unreported or mislabeled in the literature. The pathways we present can be used to guide further searches for NH2 containing species in the interstellar medium.

Graphical abstract: Important features of the potential energy surface of the methylamine plus O(1D) reaction

Supplementary files

Article information

Article type
Paper
Submitted
11 Sep 2019
Accepted
19 Oct 2019
First published
21 Oct 2019

Phys. Chem. Chem. Phys., 2019,21, 24194-24205

Author version available

Important features of the potential energy surface of the methylamine plus O(1D) reaction

M. E. Wolf, P. R. Hoobler, J. M. Turney and H. F. Schaefer, Phys. Chem. Chem. Phys., 2019, 21, 24194 DOI: 10.1039/C9CP05039F

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements