Issue 18, 2018

Ab initio study of the CO–N2 complex: a new highly accurate intermolecular potential energy surface and rovibrational spectrum

Abstract

A new, highly accurate ab initio ground-state intermolecular potential-energy surface (IPES) for the CO–N2 complex is presented. Thousands of interaction energies calculated with the CCSD(T) method and Dunning's aug-cc-pVQZ basis set extended with midbond functions were fitted to an analytical function. The global minimum of the potential is characterized by an almost T-shaped structure and has an energy of −118.2 cm−1. The symmetry-adapted Lanczos algorithm was used to compute rovibrational energies (up to J = 20) on the new IPES. The RMSE with respect to experiment was found to be on the order of 0.038 cm−1 which confirms the very high accuracy of the potential. This level of agreement is among the best reported in the literature for weakly bound systems and considerably improves on those of previously published potentials.

Graphical abstract: Ab initio study of the CO–N2 complex: a new highly accurate intermolecular potential energy surface and rovibrational spectrum

Supplementary files

Article information

Article type
Paper
Submitted
01 Mar 2018
Accepted
18 Apr 2018
First published
18 Apr 2018

Phys. Chem. Chem. Phys., 2018,20, 12624-12636

Author version available

Ab initio study of the CO–N2 complex: a new highly accurate intermolecular potential energy surface and rovibrational spectrum

H. Cybulski, C. Henriksen, R. Dawes, X. Wang, N. Bora, G. Avila, T. Carrington and B. Fernández, Phys. Chem. Chem. Phys., 2018, 20, 12624 DOI: 10.1039/C8CP01373J

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