AI Article Synopsis
- The study explores the excited state van der Waals potential energy surfaces (PESs) of the NO A2Σ+ + CO2X1Σg+ system using advanced theoretical methods like coupled cluster theory and CASPT2, revealing significant computational efficiency.
- It finds that the method used can accurately predict molecular properties and vdW-minima, showing multiple vdW-wells that are generally interconnected, with depths reaching 830 cm-1, which are significantly deeper than those in the ground state.
- The research also investigates multi-reference effects and aligns with recent experimental findings regarding rotational energy transfer, highlighting the anisotropic nature of the potentials.
Article Abstract
Excited state van der Waals (vdW) potential energy surfaces (PESs) of the NO A2Σ+ + CO2X1Σg+ system are thoroughly investigated using coupled cluster theory and complete active space perturbation theory to second order (CASPT2). First, it is shown that pair natural orbital coupled cluster singles and doubles with perturbative triples yields comparable accuracy compared to CCSD(T) for molecular properties and vdW-minima at a fraction of computational cost of the latter. Using this method in conjunction with highly diffuse basis sets and counterpoise correction for basis set superposition error, the PESs for different intermolecular orientations are investigated. These show numerous vdW-wells, interconnected for all geometries except one, with a maximum depth of up to 830 cm-1; considerably deeper than those on the ground state surface. Multi-reference effects are investigated with CASPT2 calculations. The long-range vdW-surfaces support recent experimental observations relating to rotational energy transfer due the anisotropy in the potentials.
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| http://dx.doi.org/10.1063/5.0165769 | DOI Listing |
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