New Krypton bonded molecules: A theoretical study

COMP 167

Scott Yockel, yockel@unt.edu and Angela K. Wilson, akwilson@unt.edu. Department of Chemistry, University of North Texas, Box 305070, Denton, TX 76203-5070
The coupled cluster approximation with single, double, and quasiperturbative triple excitations [CCSD(T)] was used in combination with the Douglas-Kroll (DK) contracted correlation consistent basis sets [cc-pVnZ-DK, where n=D(2), T(3), Q(4), and 5] and small-core relativistic pseudopotentials (PP) with correlation consistent polarized valence basis sets (cc-pVnZ-PP and aug-cc-pVnZ-PP) to investigate the impact of scalar relativistic corrections on energetic and structural properties of small molecules containing third-row (Ga–Kr) atoms. These molecules were taken from the Gaussian-2 (G2) extended test set for third-row atoms. Atomization energies, ionization energies, electron affinities, and proton affinities for molecules in the test set were determined and compared with non-relativistic results which were obtained in a recent study in which the standard and augmented correlation consistent basis sets were used in combination with CCSD(T). Several schemes were used to extrapolate the energies to the complete basis set (CBS) limit.