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Title: On The Electronic Structure and Chemical Bonding in the Tantalum Trimer Cluster

Abstract

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.

Authors:
 [1];  [2];  [1];  [2]
  1. Fuzhou Univ. (China)
  2. Washington State Univ., Richland, WA (United States); Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Publication Date:
Research Org.:
Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Environmental Molecular Sciences Lab. (EMSL)
Sponsoring Org.:
USDOE
OSTI Identifier:
946383
Report Number(s):
PNNL-SA-62387
Journal ID: ISSN 1932-7447; 3223; KP1704020; TRN: US0900936
DOE Contract Number:  
AC05-76RL01830
Resource Type:
Journal Article
Journal Name:
Journal of Physical Chemistry. C
Additional Journal Information:
Journal Volume: 112; Journal Issue: 43; Journal ID: ISSN 1932-7447
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS; AFFINITY; ANIONS; BONDING; ELECTRONIC STRUCTURE; ELECTRONS; FUNCTIONALS; GROUND STATES; ISOMERS; PHOTOELECTRON SPECTROSCOPY; PHOTONS; SPECTRA; SYMMETRY; TANTALUM; Environmental Molecular Sciences Laboratory

Citation Formats

Wang, Xue B., Zhai, Hua Jin, Huang, Xin, and Wang, Lai S. On The Electronic Structure and Chemical Bonding in the Tantalum Trimer Cluster. United States: N. p., 2008. Web. doi:10.1021/jp806166h.
Wang, Xue B., Zhai, Hua Jin, Huang, Xin, & Wang, Lai S. On The Electronic Structure and Chemical Bonding in the Tantalum Trimer Cluster. United States. https://doi.org/10.1021/jp806166h
Wang, Xue B., Zhai, Hua Jin, Huang, Xin, and Wang, Lai S. 2008. "On The Electronic Structure and Chemical Bonding in the Tantalum Trimer Cluster". United States. https://doi.org/10.1021/jp806166h.
@article{osti_946383,
title = {On The Electronic Structure and Chemical Bonding in the Tantalum Trimer Cluster},
author = {Wang, Xue B. and Zhai, Hua Jin and Huang, Xin and Wang, Lai S.},
abstractNote = {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.},
doi = {10.1021/jp806166h},
url = {https://www.osti.gov/biblio/946383}, journal = {Journal of Physical Chemistry. C},
issn = {1932-7447},
number = 43,
volume = 112,
place = {United States},
year = {Fri Oct 03 00:00:00 EDT 2008},
month = {Fri Oct 03 00:00:00 EDT 2008}
}