SPIN-ORBIT CONFIGURATION INTERACTION STUDY ON CUO
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Date
2004
Journal Title
Journal ISSN
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Publisher
Ohio State University
Abstract
The ground and excited electronic states of linear CUO have been computed using relativistic spin-orbit configuration interaction as implemented in the COLUMBUS suite of programs. Four sets of geometries optimized by $ADF^{a}$ and $CASPT2^{b}$ method have been investigated. ADF and CASPT2 singlet geometries give that $^{1}\Sigma^{+}_{0}$ is 0.198 eV and 0.181 eV lower than $^{3}\Phi_{2}$ respectively. ADF and CASPT2 triplet geometries give that $^{3}\Phi_{2}$ is 0.306 eV and 0.455 eV lower than $^{1}\Sigma^{+}_{0}$ respectively. However, the lowest state at the triplet geometry is higher than the lowest state at the singlet geometry by 0.100 eV (ADF geometry) and 0.118 eV (CASPT2 geometry). $Calculations^{b}$ by the CASPT2 method give the $^{3}\Phi_{2}$ state lower in energy at all geometries. The $experiments^{a}$ indicate that in the Ne matrix CUO is in the $^{1}\Sigma^{+}$ state and in the Ar matrix CUO is in the $^{3}\Phi$ state. The electronic states of the system of CUO-noble gas atoms are also being investigated.
Description
$^{a}$J. Li, B. E. Bursten, B. Liang, L. Andrews. Science 295, 2242, 2002. $^{b}$B. O. Roos, P. Widmark, L. Gagliardi. Faraday Discuss. 124, 57, 2003.
Author Institution: Department of Chemistry, The Ohio State University
Author Institution: Department of Chemistry, The Ohio State University