Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
90 (1989), S. 795-806
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
We have studied the photoelectron spectra of BH−3 and BD−3 and have measured the electron affinities of borane; we find EA(BH3)=0.038±0.015 eV and EA(BD3)=0.027±0.014 eV. The peak splittings and intensities demonstrate that the BH−3 ion and the BH3 neutral have very similar geometries; our spectra are consistent with a planar structure for both species. Variational calculations of a coupled oscillator basis over an ab initio potential give an excellent fit to the experimental frequencies and photodetachment Franck–Condon factors. This ab initio model leads to equilibrium geometries with both BH3 and BH−3 as planar molecules with re(BH−3) =1.207 A(ring) and re(BH3)=1.188 A(ring). We find ΔH(open circle)f0(BH−3) =23.1±3.8 kcal mol−1.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.456104
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