Electron affinities of water clusters from density-functional and many-body-perturbation theory

2017/11/29 by Alex P. Gaiduk, Francesco Paesani, Gaiduk, Alex P. +3
Physics and Astronomy · #Advanced Chemical Physics Studies #Spectroscopy and Quantum Chemical Studies #Atomic and Molecular Physics

paper · pdf · doi:10.48550/arxiv.1711.10948

Abstract

In this work, we assess the accuracy of dielectric-dependent hybrid density functionals and many-body perturbation theory methods for the calculation of electron affinities of small water clusters, including hydrogen-bonded water dimer and water hexamer isomers. We show that many-body perturbation theory in the G₀W₀ approximation starting with the dielectric-dependent hybrid functionals predicts electron affinities of clusters within 0.1 eV of the coupled-cluster results with single, double, and perturbative triple excitations.

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