2014
DOI: 10.1039/c3cp55361b
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Modelling excited states of weakly bound complexes with density functional theory

Abstract: The binding within the ethene-argon and formaldehyde-methane complexes in the ground and electronically excited states is studied with equation of motion coupled cluster theory (EOM-CCSD), second-order Møller-Plesset perturbation theory (

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Cited by 26 publications
(32 citation statements)
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“…Empirical parameterizations for the calculation of van der Waals interaction are usually assumed to be state independent, [84] which was shown to be a reasonable approximation, at least, for valence excited states. [85] Hence, it seems consistent that the van der Waals interactions due to local density variations in the interfacial region similarly affect the energetic spread of the ground and the excited states. It should be furthermore kept in mind that ground-and excited-state force field parameters were shown to be almost identical.…”
Section: Resultsmentioning
confidence: 66%
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“…Empirical parameterizations for the calculation of van der Waals interaction are usually assumed to be state independent, [84] which was shown to be a reasonable approximation, at least, for valence excited states. [85] Hence, it seems consistent that the van der Waals interactions due to local density variations in the interfacial region similarly affect the energetic spread of the ground and the excited states. It should be furthermore kept in mind that ground-and excited-state force field parameters were shown to be almost identical.…”
Section: Resultsmentioning
confidence: 66%
“…[2] The reduced packing density at the interfaces strongly affects the short-range [83] van der Waals interactions, which dominate the DOS of ground-and excited-state energies. However, the van der Waals interactions are rather state-independent [85] and cancel for transport-determining energy differences like excitation energies and ionization potentials.…”
Section: Discussionmentioning
confidence: 99%
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“…All embedding calculations have been carried out using PBE as the exchange‐correlation functional and PW91k as the kinetic energy functional for the non‐additive contributions. Dispersion corrections are included using Grimme's D3 program for all calculations . Whereas for supermolecular calculations the full dispersion energy is computed, for FDE calculations only the inter‐system dispersion contribution is used.…”
Section: Resultsmentioning
confidence: 99%
“…It has been shown that MOM provides an accurate description of excited Rydberg states of NO when used in conjunction with density functional theory (DFT) or coupled cluster theory, 24 and this conclusion was supported by our previous work on theC state of NO-Ar. 1 However, when MOM-DFT was applied to the first Rydberg state,Ã 2 Σ + , of the NO-Ar complex, 25,26 it was concluded that currently available DFT methods are not adequate for describing this system.…”
Section: A Quantum Chemistry Calculationsmentioning
confidence: 99%