Ground and excited states of K2 and K2+ by the open-shell coupled cluster method

Ephraim Ilyabaev, Uzi Kaldor

Research output: Contribution to journalArticlepeer-review

Abstract

The Fock space open-shell coupled cluster method is used to calculate the potential functions of the five lowest states of K2 at internuclear separation of 2≤R≤7 Å and the three lowest states of K 2+ at 2≤R≤15 Å, with a 112-function contracted Gaussian basis. The usual complete-model-space calculation diverges and a general, incomplete model space is used. Core and core-valence correlation is found to be important, and very good agreement with experimentally known molecular spectroscopic constants is obtained when it is included: equilibrium internuclear separations (except for the very flat x 3Σ u+ state of K2) are accurate to 0.07 Å, dissociation and excitation energies to 0.09 eV, and vibrational constants to 6 cm-1.

Original languageEnglish
Pages (from-to)7126-7131
Number of pages6
JournalThe Journal of Chemical Physics
Volume98
Issue number9
DOIs
StatePublished - 1993

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