ITEM METADATA RECORD
Title: A THEORETICAL-STUDY OF THE O=S-BO RADICAL
Authors: Nguyen, Minh Tho # ×
Issue Date: 1993
Publisher: ELSEVIER SCIENCE BV
Series Title: Chemical Physics Letters vol:205 issue:6 pages:572-576
Abstract: Ab initio molecular orbital theory is applied to the O=S-B=O radical in the light of a recent matrix-IR detection of this species. Vibrational wavenumbers and isotope shifts calculated at the UMP2/6-311+G(d) level confirm the assignment of the IR band at 2006.3 cm-1 to the B-O stretching fundamental of OSBO but they cast doubt on the identity of the band at 1049.6 cm-1. The heat of formation and dissociation energy are estimated to be DELTAH(f)0 (OSBO) = -225 +/- 15 kJ/mol at 0 K and D(e)(OSBO) = 227 +/- 15 kJ/mol, respectively, using QCISD(T)/6-311+G(d)+ZPE calculations.
ISSN: 0009-2614
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Quantum Chemistry and Physical Chemistry Section
× corresponding author
# (joint) last author

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