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Spin‐orbit ab initio and density functional theory investigation of bismuth monoboronyl, BiBO
Author(s) -
Moon Jiwon,
Lim Jeong Sik,
Kim Joonghan
Publication year - 2017
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.25324
Subject(s) - ab initio , bismuth , density functional theory , bibo stability , spin (aerodynamics) , ab initio quantum chemistry methods , orbit (dynamics) , physics , condensed matter physics , materials science , quantum mechanics , thermodynamics , molecule , nonlinear system , engineering , aerospace engineering , metallurgy
Abstract The molecular properties of bismuth monoboronyl, BiBO, were investigated using high‐level ab initio and density functional theory calculations by including the effect of spin‐orbit coupling (SOC). SOC does not cause any change in the BiB bond length of BiBO, by contrast it causes significant elongation of the BiB bond of BiBO − , by ∼0.03 Å. The BiB bond length of BiBO − that is calculated by considering SOC is almost identical to that of BiBO; this result is consistent with a recent experimental study. The term values of excited states of BiBO calculated by including SOC are in good agreement with the experimental results. One excited state which was not assigned in the previous experimental study is the Ω = 0 + state generated by strong SOC. In the theoretical calculations on molecules containing 6p‐block elements, including SOC is crucial for obtaining results that are consistent with the corresponding experimental results.