Applying Monte Carlo configuration interaction to transition metal dimers: Exploring the balance between static and dynamic correlation

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Abstract

We calculate potential curves for transition metal dimers using Monte Carlo configuration interaction (MCCI). These results, and their associated spectroscopic values, are compared with experimental and computational studies. The multireference nature of the MCCI wavefunction is quantified and we estimate the important orbitals. We initially consider the ground state of the chromium dimer. Next we calculate potential curves for Sc-2 where we contrast the lowest triplet and quintet states. We look at the molybdenum dimer where we compare non-relativistic results with the partial inclusion of relativistic effects via effective core potentials, and report results for scandium nickel. (C) 2014 Elsevier B.V. All rights reserved.

Original languageEnglish
Pages (from-to)46-52
Number of pages7
JournalChemical Physics Letters
Volume604
DOIs
Publication statusPublished - 3 Jun 2014

Keywords

  • ELECTRONIC-STRUCTURE
  • PERTURBATION-THEORY
  • DIATOMIC-MOLECULES
  • CR-2
  • MO-2
  • SCNI
  • SPECTROSCOPY
  • SCANDIUM
  • ENERGY
  • SPACE

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