ホウ素同位体地球化学に関する理論研究のためのB<sub>2</sub>O<sub>3</sub>同位体分子の換算分配関数比について [in Japanese] Reduced partition function rations of isotopic B<sub>2</sub>O<sub>3</sub> molecules for theoretical study of boron isotope geochemistry [in Japanese]
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In order to develop a theoretical basis useful in discussing the boron isotope geochemistry, it is first necessary to establish a reliable correlation between the molecular structures and molecular forces of boron compounds found in nature. With a goal to facilitate such basis by obtaining the reduced partition function ratios (RPFR) of all important boron compounds, we have first examined B<sub>2</sub>O<sub>3</sub> . The geometrical parameters and spectroscopic data of B<sub>2</sub>O<sub>3</sub> in literature have been critically reviewed, and a new force field for B<sub>2</sub>O<sub>3</sub> has been computed on the basis of a planar V-shaped (C<sub>2v</sub> structure of B<sub>2</sub>O<sub>3</sub> . The concept of the Urey-Bradley force field has been used by defining a B...B nonbonded stretching coordinate rather than a B-O-B angle bending. The eigenvalues and eigenvectors obtained by the present normal coordinate analysis agree reasonably well with the spectral data observed by Sommer et al. (1963). The RPFR of 19 pairs of isotopic B<sub>2</sub>O<sub>3</sub> molecules have been computed, and implications of the results have been discussed.
Chikyukagaku 28(2), 101-112, 1994
The Geochemical Society of Japan