Singlet-triplet excitation spectrum of the CO-He complex. II. Photodissociation and bound-free CO(a (3)Pi <- X-1 Sigma(+)) transitions

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Diabatic intermolecular potentials and bound states of open-shell atom-molecule dimers: Application to the F(P-2)-H-2 complex

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Singlet-triplet excitation spectrum of the CO-He complex. I. Potential surfaces and bound-bound CO(a (3)Pi <- X-1 Sigma(+)) transitions

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First-principles extrapolation method for accurate CO adsorption energies on metal surfaces

We show that a simple first-principles correction based on the difference between the singlet-triplet CO excitation energy values obtained by DFT and high-level quantum chemistry methods yields accurate CO adsorption properties on a variety of metal surfaces. We demonstrate a linear relationship between the CO adsorption energy and the CO singlet-triplet splitting, similar to the linear dependence of CO adsorption energy on the energy of the CO 2$\pi$* orbital found recently {[Kresse {\em et al.}, Physical Review B {\bf 68}, 073401 (2003)]}. Converged DFT calculations underestimate the CO singlet-triplet excitation energy $\Delta E_{\rm S-T}$, whereas coupled-cluster and CI calculations reproduce the experimental $\Delta E_{\rm S-T}$. The dependence of $E_{\rm chem}$ on $\Delta E_{\rm S-T}$ is used to extrapolate $E_{\rm chem}$ for the top, bridge and hollow sites for the (100) and (111) surfaces of Pt, Rh, Pd and Cu to the values that correspond to the coupled-cluster and CI $\Delta E_{\rm S-T}$ value. The correction reproduces experimental adsorption site preference for all cases and obtains $E_{\rm chem}$ in excellent agreement with experimental results.Comment: Table sent as table1.eps. 3 figure

Theoretical study of the He-HF+ complex. II. Rovibronic states from coupled diabatic potential energy surfaces

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Bound states of the Cl(P-2)-HCl van der waals complex from coupled ab initio potential energy surfaces

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Erratum : Bound states of the C1 (2 P)-HC1 van der Waals complex from coupled ab initio potential energy surfaces

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