Quantum Monte Carlo study of the ground state and low-lying excited states of the scandium dimer

Jon M. Matxain, Elixabete Rezabal, Xabier Lopez, Jesus M. Ugalde, Laura Gagliardi

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Abstract

A large set of electronic states of scandium dimer has been calculated using high-level theoretical methods such as quantum diffusion Monte Carlo (DMC), complete active space perturbation theory as implemented in GAMESS-US, coupled-cluster singles, doubles, and triples, and density functional theory (DFT). The u3 and u5 states are calculated to be close in energy in all cases, but whereas DFT predicts the u5 state to be the ground state by 0.08 eV, DMC and CASPT2 calculations predict the u3 to be more stable by 0.17 and 0.16 eV, respectively. The experimental data available are in agreement with the calculated frequencies and dissociation energies of both states, and therefore we conclude that the correct ground state of scandium dimer is the u3 state, which breaks with the assumption of a u5 ground state for scandium dimer, believed throughout the past decades.

Original languageEnglish (US)
Article number194315
JournalJournal of Chemical Physics
Volume128
Issue number19
DOIs
StatePublished - 2008

Bibliographical note

Funding Information:
This research was funded by Euskal Herriko Unibertsitatea (The University of the Basque Country), Eusko Jaurlaritza (the Basque Government), and the Ministerio de Educacion y Ciencia. L.G. thanks the Swiss National Science Foundation (Grant No. 20021-111645/1). The SGI/IZO-SGIker UPV/EHU (supported by Fondo Social Europeo and MCyT) is gratefully acknowledged for generous allocation of computational resources.

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