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

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

doi:10.1063/1.2920480

Scientific article

English

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

Contributors

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

Published in

The Journal of chemical physics, vol. 128, no. 19, 194315

Publication date

2008

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 3Sigmau and 5Sigmau states are calculated to be close in energy in all cases, but whereas DFT predicts the 5Sigmau state to be the ground state by 0.08 eV, DMC and CASPT2 calculations predict the 3Sigmau 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 3Sigmau state, which breaks with the assumption of a 5Sigmau ground state for scandium dimer, believed throughout the past decades.

UNIGE affiliation entities

Faculté des sciences / Section de chimie et biochimie / Département de chimie physique

UNIGE research groups

Groupe Gagliardi

Citation (ISO format)

MATXAIN, Jon M. et al. Quantum Monte Carlo study of the ground state and low-lying excited states of the scandium dimer. In: The Journal of chemical physics, 2008, vol. 128, n° 19, p. 194315. doi: 10.1063/1.2920480

Article (Published version)

Identifiers

PID : unige:3185
DOI : 10.1063/1.2920480

Journal ISSN

0021-9606

634views

555downloads

Creation

21/09/2009 16:21:25

First validation

21/09/2009 16:21:25

Update

14/03/2023 15:13:46

Status update

14/03/2023 15:13:46

Last indexation

29/10/2024 12:11:56

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

Contributors

Published in

Publication date

Abstract

UNIGE affiliation entities

UNIGE research groups

Citation (ISO format)

Main files (1)

Identifiers

Journal ISSN

Technical informations

Creation

First validation

Update

Status update

Last indexation