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• W2938663640 startingPage "144302" @default.
• W2938663640 abstract "Understanding the vibrational structure of the CO2 system is important to confirm the potential energy surface and interactions in such van der Waals complexes. In this work, we use our previously developed mbCO2 potential function to explore the vibrational structure of the CO2 monomer and dimer. The potential function has been trained to reproduce the potential energies at the CCSD(T)-F12b/aug-cc-pVTZ level of electronic structure theory. The harmonic approximation, as well as anharmonic corrections using vibrational structure theories such as vibrational self-consistent field, vibrational second-order Møller-Plesset perturbation, and vibrational configuration interaction (VCI), is applied to address the vibrational motions. We compare the vibrational results using the mbCO2 potential function with traditional electronic structure theory results and to experimental frequencies. The anharmonic results for the monomer most closely match the experimental data to within 3 cm-1, including the Fermi dyad frequencies. The intermolecular and intramolecular dimer frequencies were treated separately and show good agreement with the most recent theoretical and experimental results from the literature. The VCI treatment of the dimer vibrational motions accounts for vibrational mixing and delocalization, such that we observe the dimer Fermi resonance phenomena, both in the intramolecular and intermolecular regions." @default.
• W2938663640 created "2019-04-25" @default.
• W2938663640 creator A5006876007 @default.
• W2938663640 creator A5034025731 @default.
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• W2938663640 date "2019-04-14" @default.
• W2938663640 modified "2023-10-03" @default.
• W2938663640 title "Understanding the anharmonic vibrational structure of the carbon dioxide dimer" @default.
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• W2938663640 doi "https://doi.org/10.1063/1.5089460" @default.
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