Title: Structure and Bonding of the Polytopic Molecule Li[BO]. A Theoretical Investigation
Abstract:The potential energy surface of the reaction Li(2S/2P) + BO(X2Σ+) was investigated theoretically using multireference variational methods in conjunction with flexible correlation consistent basis sets...The potential energy surface of the reaction Li(2S/2P) + BO(X2Σ+) was investigated theoretically using multireference variational methods in conjunction with flexible correlation consistent basis sets. On the ground-state singlet surface (X̃1A'), three practically degenerate minima were detected, two linear Li−BO and Li−OB (X1Σ+) and one bent Li−OB (X̃1A'), the latter formally being the global one. An energy barrier of about 10 kcal/mol was found to separate the two linear configurations. Potential energy curves of excited singlet and triplet linear states were also examined. The involvement of the ionic interacting fragments Li+(1S) + BO-(X1Σ+) seems to affect all states via avoided crossings, giving rise to highly ionic equilibrium states, particularly in the Li−OB isomer. As a result, the Li atom rotates freely around the O-site of BO moiety within a LiOB angle from 100° to 180°.Read More
Publication Year: 2001
Publication Date: 2001-06-29
Language: en
Type: article
Indexed In: ['crossref']
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Cited By Count: 10
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