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

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.

Keywords:

• weak interactions
• carbon monoxide complexes
• CCSD(T)
• anharmonicity
• thermochemistry

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).