Ab initio calculations for small iodo clusters. Good performance of relativistic effective core potentials

David Danovich*, Jan Hrušák, Sason Shaik

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

36 Scopus citations

Abstract

The iodine clusters I2(1Σg +), I2(3Πu), I2 -(2Σu +) and I3 -(1Σg +), as well as excited states of I2 -(2Σu +) and I3 -Σg +), have been examined by means of different ab initio methods ranging from the SCF-HF to the QCISD(T) theoretical levels coupled with the relativistic effective core potential approach in a non-relativistic symmetry. The QCISD(T) method, with valence basis sets augmented by two sets of d polarization functions, was found to be reliable. The calculated equilibrium bond lengths, harmonic frequencies, force constants, bond dissociation energies, electronic transition energies and electron affinities are in good agreement with experimental data.

Original languageEnglish
Pages (from-to)249-256
Number of pages8
JournalChemical Physics Letters
Volume233
Issue number3
DOIs
StatePublished - 10 Feb 1995

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