Photoelectron spectra of B5O− at (a) 355 nm (3.496 eV), (b) 266 nm (4.661 eV), and (c) 193 nm (6.424 eV). The vertical lines represent vibrational structures.
Photoelectron spectra of B6O2 − at (a) 266 nm and (b) 193 nm. The vertical lines represent vibrational structures.
Photoelectron spectrum of B7O3 − at 193 nm. The vertical lines represent vibrational structures.
Optimized global minimum anion structures (1, 3, and 5) for the B5O−, B6O2 −, and B7O3 − clusters at the B3LYP/aug-cc-pVTZ level, along with their corresponding neutral structures (2, 4, and 6). The B≡O triple and B−(B≡O) single bond lengths are given in Å.
Adaptive natural density partitioning (AdNDP) analyses for the closed-shell B5O− (1, 1A1), B6O2 (4, 1Ag), and B7O3 − (5, 1A1) in comparison with that of B4 (D 2h , 1Ag), and B4 2− (D 2h , 1Ag). The occupation numbers (ONs) are indicated.
Experimental adiabatic (ADE) and vertical (VDE) detachment energies (in eV) and vibrational frequencies (in cm−1) from the photoelectron spectra of B5O−, B6O2 −, and B7O3 −, as compared to those calculated from the global minimum structures (1, 3, and 5) at the B3LYP/aug-cc-pVTZ level of theory.
Calculated top apex ∠BBB bond angles and its changes in the rhombic B4 core from the anion to neutral, at the B3LYP level, for B4(BO) n − and B4(BO) n (n = 1–3) (see Fig. 4).
Article metrics loading...
Full text loading...