On The Electronic Structure and Chemical Bonding in the Tantalum Trimer Cluster
- Fuzhou Univ. (China)
- Washington State Univ., Richland, WA (United States); Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
The electronic structure and chemical bonding in the Ta3- cluster are investigated using photoelectron spectroscopy and density functional theory calculations. Photoelectron spectra are obtained for Ta3- at four photon energies: 532, 355, 266 and 193 nm. While congested spectra are observed at high electron binding energies, several low-lying electronic transitions are well resolved and compared with the theoretical calculations. The electron affinity of Ta3 is determined to be 1.35±0.03 eV. Extensive density functional calculations are performed at the B3LYP/Stuttgart +2f1g level to locate the ground state and low-lying isomers for Ta3 and Ta3-. The ground state for the Ta3- anion is shown to be a quintet (5A1') with D3h symmetry, whereas two nearly isoenergetic states, C2v (4A1) and D3h (6A1'), are found to compete for the ground state for neutral Ta3. A detailed molecular orbital analysis is performed to elucidate the chemical boding in Ta3-, which is found to possess multiple d-orbital aromaticity, commensurate with its highly symmetric D3h structure.
- Research Organization:
- Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Environmental Molecular Sciences Lab. (EMSL)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC05-76RL01830
- OSTI ID:
- 946383
- Report Number(s):
- PNNL-SA-62387; 3223; KP1704020; TRN: US0900936
- Journal Information:
- Journal of Physical Chemistry. C, Vol. 112, Issue 43; ISSN 1932-7447
- Publisher:
- American Chemical Society
- Country of Publication:
- United States
- Language:
- English
Similar Records
Vibrationally resolved photoelectron spectroscopy of the first row transition metal and C{sub 3} clusters: MC{sub 3}{sup -} (M=Sc, V, Cr, Mn, Fe, Co, and Ni)
On the Structure and Chemical Bonding of Si62- and Si62- in NaSi6- Upon Na+ Coordination