Publication Cover
Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 112, 2014 - Issue 24
195
Views
10
CrossRef citations to date
0
Altmetric
Research Article

Weakly interacting molecular clusters of CO with H2O, SO2, and NO+

, , &
Pages 3225-3236 | Received 06 May 2014, Accepted 23 Jun 2014, Published online: 04 Aug 2014
 

Abstract

Intermolecular interactions in three dimers, CO···H2O, CO···SO2, and CO···NO+, were studied at the CCSD(T) level of theory, using a series of the augmented correlation consistent polarised basis sets. Interaction energy and its components as well as vibrational spectra for local minima were computed using both harmonic and anharmonic approximations. While CO···H2O and CO···SO2 are weakly bound with the binding energies −7.4 and −6.4 kJ/mol, CO···NO+ is much more stable with the binding energy of −32.8 kJ/mol corresponding to ΔG = −4.7 kJ/mol at 254 K.

Acknowledgements

The support of COST Action CM1002 ‘COnvergent Distributed Environment for Computational Spectroscopy (CODECS)’ is acknowledged.

Additional information

Funding

This work has been supported by the Slovak Research and Development Agency (project APVV-0059-10); the Project: Mobility – enhancing research, science and education at the Matej Bel University, ITMS code: 26110230082, under the Operational Program Education financed by the European Social Fund. Part of this work was done under the Research & Development Operational Program funded by the ERDF: Amplification of the Centre of Excellence on Green Chemistry Methods and Processes (CEGreen-II, ITMS code 26240120025).

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.