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

• Published in: Molecular physics Vol. 112; no. 24; pp. 3225 - 3236
• Main Authors: Budzák, Šimon, Carbonniere, Philippe, Medved', Miroslav, Černušák, Ivan
• Format: Journal Article
• Language: English
• Published: Abingdon Taylor & Francis 17-12-2014; Taylor & Francis Ltd
• Subjects: anharmonicity; carbon monoxide complexes; CCSD(T); thermochemistry; weak interactions
• ISSN: 0026-8976; 1362-3028
• DOI: 10.1080/00268976.2014.939115

Intermolecular interactions in three dimers, CO···H
2
O, CO···SO
2
, 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···H
2
O and CO···SO
2
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.