Barrier to electron passage through electronegative atoms in BF3

✍ Scribed by B. Cadioli; U. Pincelli; E. Tosatti; U. Fano; J.L. Dehmer

• Publisher: Elsevier Science
• Year: 1972
• Tongue: English
• Weight: 375 KB
• Volume: 17
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(72)80312-9

✦ Synopsis

Excited states of BTT3 are calculated with a gaussim basis set whose functions estcmi up to W = 7.5 3~. The orbitltls fall into t\vo classes, one loc;llizcd within the ring of the 1: atoms, 2nd the other outside the rin;. This xsult is traced to m ct'fectivc potcntinl barrier which scpuratcs the two regions. The barrier is reconstructed from the orbit& and aprecs with carlicr surmises based on observed spectroscopic data. Calculated Irvcls snd dipole sircngths +ye ap prosirnattlp with experiment. X-ray absorption spectra ofmolccuIes have brought out a remarkable phenonxnon. Fhotoclectrons escaping with energies of the order of 10 cV seem unable to pass freely through electronegative r~torns on the periphery of 3 molecule owing to the presence of some effective potential barrier. Initial results of an ab initio calculation for BF3. reported in this letter, reproduce the e.xperirnenta! phenomenon ant! provide 9 graphical outline of the barrier.

The spectra under comideration xre due to absorp-