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Molecular structure of the boron(III) oxide molecule in the SCF approximation |
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| Authors: | Andrej I Dementev Nikolaj G Rambidi Vladimir YA Simkin Igor&#x; A Topol Nikolaj F Stepanov Boris I Zhilinskii |
| Institution: | Research Institute of Metrological Service, Ezdakou pr. 1, Moscow, 117 334 U.S.S.R.;School of Science and Engineering, Waseda University, Tokyo 160 Japan;Faculty of Chemistry, Moscow State University, Moscow J.17 234 U.S.S.R. |
| Abstract: | The potential surface for the boron(III) oxide (B2O3) ground state has been calculated in restricted HF approximation with a minimal STO—3G basis set. The equilibrium geometry has C2v symmetry; the corresponding structural parameters are as follows: r(Oi—B1)= 1.241 Å; r(Bi—O)= 1.341 Å ; ∠B1QB2 = 142° and ǒO1B1O = 177°. Calculations were also carried out using the SCF-Xα approach for two configurations of B2O3 with C2v and D∞h symmetry. |
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