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• W2970316834 abstract "An accurate ab initio ground-state intermolecular potential energy surface (PES) was determined for the CO–CO2 van der Waals dimer. The Lanczos algorithm was used to compute rovibrational energies on this PES. For both the C-in and O-in T-shaped isomers, the fundamental transition frequencies agree well with previous experimental results. We confirm that the in-plane states previously observed are geared states. In addition, we have computed and assigned many other vibrational states. The rotational constants we determine from J = 1 energy levels agree well with their experimental counterparts. Planar and out-of-plane cuts of some of the wavefunctions we compute are quite different, indicating strong coupling between the bend and torsional modes. Because the stable isomers are T-shaped, vibration along the out-of-plane coordinates is very floppy. In CO–CO2, when the molecule is out-of-plane, interconversion of the isomers is possible, but the barrier height is higher than the in-plane geared barrier height." @default.
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• W2970316834 date "2019-08-27" @default.
• W2970316834 modified "2023-09-23" @default.
• W2970316834 title "Computational study of the ro-vibrational spectrum of CO–CO2" @default.
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• W2970316834 doi "https://doi.org/10.1063/1.5119762" @default.
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• W2970316834 hasPublicationYear "2019" @default.
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