The CO2-O-2 van der Waals complex

作者：Grein Friedrich^*

来源：Computational and Theoretical Chemistry, 2017, 1114: 101-105.

DOI：10.1016/j.comptc.2017.05.024

• Triplet CO2-O-2 complex
• CCSD(T)-F12 method
• Vibrational frequencies
• Other CO2/O-2 complexes
• Van der Waals complexes
• Quadrupole moments

Using the explicitly correlated CCSD(T)-F12 method with cc-pVXZ-F12 (VXZ-F12) and aug-cc-pVXZ (AVXZ) (up to X = Q) basis sets, various structures of the triplet CO2-O-2 complex were investigated. Accordingly, the planar slipped-tilted isomer is most stable, with a binding energy (Delta E) of 230 cm(-1),followed by the cross-shaped C-2v-X isomer, having Delta E = 202 cm(-1) and by the in-plane T-shaped C-2v-Ta isomer with Delta E = 181 cm(-1) (energies obtained from counterpoise corrected optimizations using the VQZ-F12 basis set). Binding energies using the AVQZ basis set are similar, with 238, 211 and 188 cm(-1), respectively. Frequency calculations showed that C-2v-Ta is a first-order saddle point. The binding energies are in line with values obtained for related CO2 complexes, although the slipped-tilted structure of the most stable isomer of the CO2-O-2 complex is somewhat unexpected. To our knowledge, this is the first theoretical study of CO2-O-2 complexes.

• 出版日期2017-8-15